1-[4-[(4-phenyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methoxy]phenyl]-3-prop-2-enylthiourea

C19H19N5OS2 — CID 24814937

IUPAC1-[4-[(4-phenyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methoxy]phenyl]-3-prop-2-enylthiourea
SMILESC=CCNC(=S)Nc1ccc(OCc2n[nH]c(=S)n2-c2ccccc2)cc1
InChIInChI=1S/C19H19N5OS2/c1-2-12-20-18(26)21-14-8-10-16(11-9-14)25-13-17-22-23-19(27)24(17)15-6-4-3-5-7-15/h2-11H,1,12-13H2,(H,23,27)(H2,20,21,26)
InChIKeyLVYJKEWKKMRYMV-UHFFFAOYSA-N
MW397.53 g/mol
LogP3.98
Rot. Bonds7

About 1-[4-[(4-phenyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methoxy]phenyl]-3-prop-2-enylthiourea

1-[4-[(4-phenyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methoxy]phenyl]-3-prop-2-enylthiourea (PubChem CID 24814937) has the molecular formula C19H19N5OS2 and a molecular weight of 397.53 g/mol. Its IUPAC name is 1-[4-[(4-phenyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methoxy]phenyl]-3-prop-2-enylthiourea.

Molecular Properties

Compound Name1-[4-[(4-phenyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methoxy]phenyl]-3-prop-2-enylthiourea
PubChem CID24814937
Molecular FormulaC19H19N5OS2
Molecular Weight397.53 g/mol
Exact Mass397.10
IUPAC Name1-[4-[(4-phenyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methoxy]phenyl]-3-prop-2-enylthiourea
SMILESC=CCNC(=S)Nc1ccc(OCc2n[nH]c(=S)n2-c2ccccc2)cc1
InChIInChI=1S/C19H19N5OS2/c1-2-12-20-18(26)21-14-8-10-16(11-9-14)25-13-17-22-23-19(27)24(17)15-6-4-3-5-7-15/h2-11H,1,12-13H2,(H,23,27)(H2,20,21,26)
InChIKeyLVYJKEWKKMRYMV-UHFFFAOYSA-N
XLogP3.98
TPSA66.90 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.53
LogP ≤ 53.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-(4-ethoxyphenyl)-3-[(4-phenylphenoxy)methyl]-1H-1,2,4-triazole-5-thione
CID 3052508
4-(4-methylphenyl)-3-(phenoxymethyl)-1H-1,2,4-triazole-5-thione
CID 764333
1-[4-[4-(2-phenylethyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]phenyl]-3-prop-2-enylthiourea
CID 3001226
1-(4-phenoxyphenyl)-3-(prop-2-enylcarbamothioylamino)thiourea
CID 35262665
1-prop-2-enyl-3-[4-[4-(prop-2-enylcarbamothioylamino)phenoxy]phenyl]thiourea
CID 8620453
3-[(4-cyclohexylphenoxy)methyl]-4-phenyl-1H-1,2,4-triazole-5-thione
CID 1249463
2-[[5-[(4-methoxyphenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-prop-2-enylacetamide
CID 2528957
1-(4-benzylphenyl)-3-prop-2-enylthiourea
CID 78357849
1-[4-(2-methoxyethoxy)phenyl]-3-prop-2-enylthiourea
CID 26169463
1-phenyl-3-(4-phenylmethoxyphenyl)thiourea
CID 807898
1-[4-(3-methylbutoxy)phenyl]-3-prop-2-enylthiourea
CID 26169447
3-[(2,3-dichlorophenoxy)methyl]-4-phenyl-1H-1,2,4-triazole-5-thione
CID 3705802

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(4-phenyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methoxy]phenyl]-3-prop-2-enylthiourea?
The IUPAC name of 1-[4-[(4-phenyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methoxy]phenyl]-3-prop-2-enylthiourea (CID 24814937) is 1-[4-[(4-phenyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methoxy]phenyl]-3-prop-2-enylthiourea.
What is the SMILES notation for 1-[4-[(4-phenyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methoxy]phenyl]-3-prop-2-enylthiourea?
The canonical SMILES for 1-[4-[(4-phenyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methoxy]phenyl]-3-prop-2-enylthiourea is C=CCNC(=S)Nc1ccc(OCc2n[nH]c(=S)n2-c2ccccc2)cc1.
What is the InChIKey of 1-[4-[(4-phenyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methoxy]phenyl]-3-prop-2-enylthiourea?
The InChIKey is LVYJKEWKKMRYMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N5OS2/c1-2-12-20-18(26)21-14-8-10-16(11-9-14)25-13-17-22-23-19(27)24(17)15-6-4-3-5-7-15/h2-11H,1,12-13H2,(H,23,27)(H2,20,21,26).
What are the key properties of 1-[4-[(4-phenyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methoxy]phenyl]-3-prop-2-enylthiourea?
1-[4-[(4-phenyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methoxy]phenyl]-3-prop-2-enylthiourea has a molecular weight of 397.53 g/mol, XLogP of 3.98, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(4-phenyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methoxy]phenyl]-3-prop-2-enylthiourea is sourced from PubChem (CID 24814937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).