2,5-bis[[(E)-3-phenylprop-2-enyl]sulfanyl]-1,3,4-thiadiazole;6-methyl-2-N,4-N-bis[(E)-3-phenylprop-2-enyl]-1,3,5-triazine-2,4-diamine;6-phenyl-2-N,4-N-bis[(E)-3-phenylprop-2-enyl]-1,3,5-triazine-2,4-diamine

C69H66N12S3 — CID 158868009

IUPAC2,5-bis[[(E)-3-phenylprop-2-enyl]sulfanyl]-1,3,4-thiadiazole;6-methyl-2-N,4-N-bis[(E)-3-phenylprop-2-enyl]-1,3,5-triazine-2,4-diamine;6-phenyl-2-N,4-N-bis[(E)-3-phenylprop-2-enyl]-1,3,5-triazine-2,4-diamine
SMILESC(=C/c1ccccc1)\CNc1nc(NC/C=C/c2ccccc2)nc(-c2ccccc2)n1.C(=C/c1ccccc1)\CSc1nnc(SC/C=C/c2ccccc2)s1.Cc1nc(NC/C=C/c2ccccc2)nc(NC/C=C/c2ccccc2)n1
InChIInChI=1S/C27H25N5.C22H23N5.C20H18N2S3/c1-4-12-22(13-5-1)16-10-20-28-26-30-25(24-18-8-3-9-19-24)31-27(32-26)29-21-11-17-23-14-6-2-7-15-23;1-18-25-21(23-16-8-14-19-10-4-2-5-11-19)27-22(26-18)24-17-9-15-20-12-6-3-7-13-20;1-3-9-17(10-4-1)13-7-15-23-19-21-22-20(25-19)24-16-8-14-18-11-5-2-6-12-18/h1-19H,20-21H2,(H2,28,29,30,31,32);2-15H,16-17H2,1H3,(H2,23,24,25,26,27);1-14H,15-16H2/b16-10+,17-11+;14-8+,15-9+;13-7+,14-8+
InChIKeyJBMKXEUUELGNDR-RUBZLVOCSA-N
MW1159.57 g/mol
LogP16.37
Rot. Bonds25

About 2,5-bis[[(E)-3-phenylprop-2-enyl]sulfanyl]-1,3,4-thiadiazole;6-methyl-2-N,4-N-bis[(E)-3-phenylprop-2-enyl]-1,3,5-triazine-2,4-diamine;6-phenyl-2-N,4-N-bis[(E)-3-phenylprop-2-enyl]-1,3,5-triazine-2,4-diamine

2,5-bis[[(E)-3-phenylprop-2-enyl]sulfanyl]-1,3,4-thiadiazole;6-methyl-2-N,4-N-bis[(E)-3-phenylprop-2-enyl]-1,3,5-triazine-2,4-diamine;6-phenyl-2-N,4-N-bis[(E)-3-phenylprop-2-enyl]-1,3,5-triazine-2,4-diamine (PubChem CID 158868009) has the molecular formula C69H66N12S3 and a molecular weight of 1159.57 g/mol. Its IUPAC name is 2,5-bis[[(E)-3-phenylprop-2-enyl]sulfanyl]-1,3,4-thiadiazole;6-methyl-2-N,4-N-bis[(E)-3-phenylprop-2-enyl]-1,3,5-triazine-2,4-diamine;6-phenyl-2-N,4-N-bis[(E)-3-phenylprop-2-enyl]-1,3,5-triazine-2,4-diamine.

Molecular Properties

Compound Name2,5-bis[[(E)-3-phenylprop-2-enyl]sulfanyl]-1,3,4-thiadiazole;6-methyl-2-N,4-N-bis[(E)-3-phenylprop-2-enyl]-1,3,5-triazine-2,4-diamine;6-phenyl-2-N,4-N-bis[(E)-3-phenylprop-2-enyl]-1,3,5-triazine-2,4-diamine
PubChem CID158868009
Molecular FormulaC69H66N12S3
Molecular Weight1159.57 g/mol
Exact Mass1158.47
IUPAC Name2,5-bis[[(E)-3-phenylprop-2-enyl]sulfanyl]-1,3,4-thiadiazole;6-methyl-2-N,4-N-bis[(E)-3-phenylprop-2-enyl]-1,3,5-triazine-2,4-diamine;6-phenyl-2-N,4-N-bis[(E)-3-phenylprop-2-enyl]-1,3,5-triazine-2,4-diamine
SMILESC(=C/c1ccccc1)\CNc1nc(NC/C=C/c2ccccc2)nc(-c2ccccc2)n1.C(=C/c1ccccc1)\CSc1nnc(SC/C=C/c2ccccc2)s1.Cc1nc(NC/C=C/c2ccccc2)nc(NC/C=C/c2ccccc2)n1
InChIInChI=1S/C27H25N5.C22H23N5.C20H18N2S3/c1-4-12-22(13-5-1)16-10-20-28-26-30-25(24-18-8-3-9-19-24)31-27(32-26)29-21-11-17-23-14-6-2-7-15-23;1-18-25-21(23-16-8-14-19-10-4-2-5-11-19)27-22(26-18)24-17-9-15-20-12-6-3-7-13-20;1-3-9-17(10-4-1)13-7-15-23-19-21-22-20(25-19)24-16-8-14-18-11-5-2-6-12-18/h1-19H,20-21H2,(H2,28,29,30,31,32);2-15H,16-17H2,1H3,(H2,23,24,25,26,27);1-14H,15-16H2/b16-10+,17-11+;14-8+,15-9+;13-7+,14-8+
InChIKeyJBMKXEUUELGNDR-RUBZLVOCSA-N
XLogP16.37
TPSA151.24 Ų
H-Bond Donors4
H-Bond Acceptors15
Rotatable Bonds25
Heavy Atoms84
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001159.57
LogP ≤ 516.37
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1015

Analyze 2,5-bis[[(E)-3-phenylprop-2-enyl]sulfanyl]-1,3,4-thiadiazole;6-methyl-2-N,4-N-bis[(E)-3-phenylprop-2-enyl]-1,3,5-triazine-2,4-diamine;6-phenyl-2-N,4-N-bis[(E)-3-phenylprop-2-enyl]-1,3,5-triazine-2,4-diamine with MolForge

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Launch Full Analysis

Related Compounds

N-octyl-5-[(E)-3-phenylprop-2-enyl]sulfanyl-1,3,4-thiadiazol-2-amine
CID 110827032
1-(3,4-dimethoxyphenyl)-2-[[5-[(E)-3-phenylprop-2-enyl]sulfanyl-1,3,4-thiadiazol-2-yl]amino]ethanone
CID 110829963
2-methyl-7-phenyl-4-[(E)-3-phenylprop-2-enyl]sulfanyl-[1,3]thiazolo[4,5-d]pyridazine
CID 16858075
2-(4-methoxyphenyl)-N-[5-[(E)-3-phenylprop-2-enyl]sulfanyl-1,3,4-thiadiazol-2-yl]acetamide
CID 19114730
3,5-dichloro-4-methoxy-N-[5-[(E)-3-phenylprop-2-enyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide
CID 18865026
1-(1-benzofuran-2-yl)-2-[[5-[(E)-3-phenylprop-2-enyl]sulfanyl-1,3,4-thiadiazol-2-yl]amino]ethanone
CID 110828589
2-ethoxy-N-[5-[(E)-3-phenylprop-2-enyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide
CID 2223318
5-(bromomethyl)-2-(3-phenylprop-2-enylsulfanyl)-1,3-thiazole
CID 131870773
2-N,4-N-bis(ethoxymethyl)-6-phenyl-1,3,5-triazine-2,4-diamine
CID 5070075
2-methyl-N-[(E)-3-phenylprop-2-enyl]propan-2-amine
CID 6387609
6-methyl-3-[(E)-3-phenylprop-2-enyl]sulfanyl-4H-1,2,4-triazin-5-one
CID 135449345
3-(4-methylphenyl)-6-[(E)-3-phenylprop-2-enyl]sulfanylpyridazine
CID 121031260

Frequently Asked Questions

What is the IUPAC name of 2,5-bis[[(E)-3-phenylprop-2-enyl]sulfanyl]-1,3,4-thiadiazole;6-methyl-2-N,4-N-bis[(E)-3-phenylprop-2-enyl]-1,3,5-triazine-2,4-diamine;6-phenyl-2-N,4-N-bis[(E)-3-phenylprop-2-enyl]-1,3,5-triazine-2,4-diamine?
The IUPAC name of 2,5-bis[[(E)-3-phenylprop-2-enyl]sulfanyl]-1,3,4-thiadiazole;6-methyl-2-N,4-N-bis[(E)-3-phenylprop-2-enyl]-1,3,5-triazine-2,4-diamine;6-phenyl-2-N,4-N-bis[(E)-3-phenylprop-2-enyl]-1,3,5-triazine-2,4-diamine (CID 158868009) is 2,5-bis[[(E)-3-phenylprop-2-enyl]sulfanyl]-1,3,4-thiadiazole;6-methyl-2-N,4-N-bis[(E)-3-phenylprop-2-enyl]-1,3,5-triazine-2,4-diamine;6-phenyl-2-N,4-N-bis[(E)-3-phenylprop-2-enyl]-1,3,5-triazine-2,4-diamine.
What is the SMILES notation for 2,5-bis[[(E)-3-phenylprop-2-enyl]sulfanyl]-1,3,4-thiadiazole;6-methyl-2-N,4-N-bis[(E)-3-phenylprop-2-enyl]-1,3,5-triazine-2,4-diamine;6-phenyl-2-N,4-N-bis[(E)-3-phenylprop-2-enyl]-1,3,5-triazine-2,4-diamine?
The canonical SMILES for 2,5-bis[[(E)-3-phenylprop-2-enyl]sulfanyl]-1,3,4-thiadiazole;6-methyl-2-N,4-N-bis[(E)-3-phenylprop-2-enyl]-1,3,5-triazine-2,4-diamine;6-phenyl-2-N,4-N-bis[(E)-3-phenylprop-2-enyl]-1,3,5-triazine-2,4-diamine is C(=C/c1ccccc1)\CNc1nc(NC/C=C/c2ccccc2)nc(-c2ccccc2)n1.C(=C/c1ccccc1)\CSc1nnc(SC/C=C/c2ccccc2)s1.Cc1nc(NC/C=C/c2ccccc2)nc(NC/C=C/c2ccccc2)n1.
What is the InChIKey of 2,5-bis[[(E)-3-phenylprop-2-enyl]sulfanyl]-1,3,4-thiadiazole;6-methyl-2-N,4-N-bis[(E)-3-phenylprop-2-enyl]-1,3,5-triazine-2,4-diamine;6-phenyl-2-N,4-N-bis[(E)-3-phenylprop-2-enyl]-1,3,5-triazine-2,4-diamine?
The InChIKey is JBMKXEUUELGNDR-RUBZLVOCSA-N. The full InChI is InChI=1S/C27H25N5.C22H23N5.C20H18N2S3/c1-4-12-22(13-5-1)16-10-20-28-26-30-25(24-18-8-3-9-19-24)31-27(32-26)29-21-11-17-23-14-6-2-7-15-23;1-18-25-21(23-16-8-14-19-10-4-2-5-11-19)27-22(26-18)24-17-9-15-20-12-6-3-7-13-20;1-3-9-17(10-4-1)13-7-15-23-19-21-22-20(25-19)24-16-8-14-18-11-5-2-6-12-18/h1-19H,20-21H2,(H2,28,29,30,31,32);2-15H,16-17H2,1H3,(H2,23,24,25,26,27);1-14H,15-16H2/b16-10+,17-11+;14-8+,15-9+;13-7+,14-8+.
What are the key properties of 2,5-bis[[(E)-3-phenylprop-2-enyl]sulfanyl]-1,3,4-thiadiazole;6-methyl-2-N,4-N-bis[(E)-3-phenylprop-2-enyl]-1,3,5-triazine-2,4-diamine;6-phenyl-2-N,4-N-bis[(E)-3-phenylprop-2-enyl]-1,3,5-triazine-2,4-diamine?
2,5-bis[[(E)-3-phenylprop-2-enyl]sulfanyl]-1,3,4-thiadiazole;6-methyl-2-N,4-N-bis[(E)-3-phenylprop-2-enyl]-1,3,5-triazine-2,4-diamine;6-phenyl-2-N,4-N-bis[(E)-3-phenylprop-2-enyl]-1,3,5-triazine-2,4-diamine has a molecular weight of 1159.57 g/mol, XLogP of 16.37, 25 rotatable bonds, 4 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-bis[[(E)-3-phenylprop-2-enyl]sulfanyl]-1,3,4-thiadiazole;6-methyl-2-N,4-N-bis[(E)-3-phenylprop-2-enyl]-1,3,5-triazine-2,4-diamine;6-phenyl-2-N,4-N-bis[(E)-3-phenylprop-2-enyl]-1,3,5-triazine-2,4-diamine is sourced from PubChem (CID 158868009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).