N-octyl-5-[(E)-3-phenylprop-2-enyl]sulfanyl-1,3,4-thiadiazol-2-amine

C19H27N3S2 — CID 110827032

IUPACN-octyl-5-[(E)-3-phenylprop-2-enyl]sulfanyl-1,3,4-thiadiazol-2-amine
SMILESCCCCCCCCNc1nnc(SC/C=C/c2ccccc2)s1
InChIInChI=1S/C19H27N3S2/c1-2-3-4-5-6-10-15-20-18-21-22-19(24-18)23-16-11-14-17-12-8-7-9-13-17/h7-9,11-14H,2-6,10,15-16H2,1H3,(H,20,21)/b14-11+
InChIKeyNGHDCCVALQPRFK-SDNWHVSQSA-N
MW361.58 g/mol
LogP6.12
Rot. Bonds12

About N-octyl-5-[(E)-3-phenylprop-2-enyl]sulfanyl-1,3,4-thiadiazol-2-amine

N-octyl-5-[(E)-3-phenylprop-2-enyl]sulfanyl-1,3,4-thiadiazol-2-amine (PubChem CID 110827032) has the molecular formula C19H27N3S2 and a molecular weight of 361.58 g/mol. Its IUPAC name is N-octyl-5-[(E)-3-phenylprop-2-enyl]sulfanyl-1,3,4-thiadiazol-2-amine.

Molecular Properties

Compound NameN-octyl-5-[(E)-3-phenylprop-2-enyl]sulfanyl-1,3,4-thiadiazol-2-amine
PubChem CID110827032
Molecular FormulaC19H27N3S2
Molecular Weight361.58 g/mol
Exact Mass361.16
IUPAC NameN-octyl-5-[(E)-3-phenylprop-2-enyl]sulfanyl-1,3,4-thiadiazol-2-amine
SMILESCCCCCCCCNc1nnc(SC/C=C/c2ccccc2)s1
InChIInChI=1S/C19H27N3S2/c1-2-3-4-5-6-10-15-20-18-21-22-19(24-18)23-16-11-14-17-12-8-7-9-13-17/h7-9,11-14H,2-6,10,15-16H2,1H3,(H,20,21)/b14-11+
InChIKeyNGHDCCVALQPRFK-SDNWHVSQSA-N
XLogP6.12
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500361.58
LogP ≤ 56.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-hexyl-5-[(3-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-amine
CID 110826865
1-(3,4-dimethoxyphenyl)-2-[[5-[(E)-3-phenylprop-2-enyl]sulfanyl-1,3,4-thiadiazol-2-yl]amino]ethanone
CID 110829963
5-[(4-chlorophenyl)methylsulfanyl]-N-heptyl-1,3,4-thiadiazol-2-amine
CID 110826943
2-ethoxy-N-[5-[(E)-3-phenylprop-2-enyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide
CID 2223318
(2S)-1-[[5-(butylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-3-phenoxypropan-2-ol
CID 39972630
1-(1-benzofuran-2-yl)-2-[[5-[(E)-3-phenylprop-2-enyl]sulfanyl-1,3,4-thiadiazol-2-yl]amino]ethanone
CID 110828589
2-(4-methoxyphenyl)-N-[5-[(E)-3-phenylprop-2-enyl]sulfanyl-1,3,4-thiadiazol-2-yl]acetamide
CID 19114730
2-[[5-(benzylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-pentylacetamide
CID 40673546
3,5-dichloro-4-methoxy-N-[5-[(E)-3-phenylprop-2-enyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide
CID 18865026
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
(3S)-1-(3-methoxyphenyl)-5-oxo-N-[5-[(E)-3-phenylprop-2-enyl]sulfanyl-1,3,4-thiadiazol-2-yl]pyrrolidine-3-carboxamide
CID 41105958
2-[[5-(butylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-(1H-indol-3-yl)ethanone
CID 2531393

Frequently Asked Questions

What is the IUPAC name of N-octyl-5-[(E)-3-phenylprop-2-enyl]sulfanyl-1,3,4-thiadiazol-2-amine?
The IUPAC name of N-octyl-5-[(E)-3-phenylprop-2-enyl]sulfanyl-1,3,4-thiadiazol-2-amine (CID 110827032) is N-octyl-5-[(E)-3-phenylprop-2-enyl]sulfanyl-1,3,4-thiadiazol-2-amine.
What is the SMILES notation for N-octyl-5-[(E)-3-phenylprop-2-enyl]sulfanyl-1,3,4-thiadiazol-2-amine?
The canonical SMILES for N-octyl-5-[(E)-3-phenylprop-2-enyl]sulfanyl-1,3,4-thiadiazol-2-amine is CCCCCCCCNc1nnc(SC/C=C/c2ccccc2)s1.
What is the InChIKey of N-octyl-5-[(E)-3-phenylprop-2-enyl]sulfanyl-1,3,4-thiadiazol-2-amine?
The InChIKey is NGHDCCVALQPRFK-SDNWHVSQSA-N. The full InChI is InChI=1S/C19H27N3S2/c1-2-3-4-5-6-10-15-20-18-21-22-19(24-18)23-16-11-14-17-12-8-7-9-13-17/h7-9,11-14H,2-6,10,15-16H2,1H3,(H,20,21)/b14-11+.
What are the key properties of N-octyl-5-[(E)-3-phenylprop-2-enyl]sulfanyl-1,3,4-thiadiazol-2-amine?
N-octyl-5-[(E)-3-phenylprop-2-enyl]sulfanyl-1,3,4-thiadiazol-2-amine has a molecular weight of 361.58 g/mol, XLogP of 6.12, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-octyl-5-[(E)-3-phenylprop-2-enyl]sulfanyl-1,3,4-thiadiazol-2-amine is sourced from PubChem (CID 110827032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).