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

C14H17N5OS2 — CID 24814648

IUPAC1-[4-[(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methoxy]phenyl]-3-prop-2-enylthiourea
SMILESC=CCNC(=S)Nc1ccc(OCc2n[nH]c(=S)n2C)cc1
InChIInChI=1S/C14H17N5OS2/c1-3-8-15-13(21)16-10-4-6-11(7-5-10)20-9-12-17-18-14(22)19(12)2/h3-7H,1,8-9H2,2H3,(H,18,22)(H2,15,16,21)
InChIKeyAYDAIAYVMFZQRN-UHFFFAOYSA-N
MW335.46 g/mol
LogP2.53
Rot. Bonds6

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

1-[4-[(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methoxy]phenyl]-3-prop-2-enylthiourea (PubChem CID 24814648) has the molecular formula C14H17N5OS2 and a molecular weight of 335.46 g/mol. Its IUPAC name is 1-[4-[(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methoxy]phenyl]-3-prop-2-enylthiourea.

Molecular Properties

Compound Name1-[4-[(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methoxy]phenyl]-3-prop-2-enylthiourea
PubChem CID24814648
Molecular FormulaC14H17N5OS2
Molecular Weight335.46 g/mol
Exact Mass335.09
IUPAC Name1-[4-[(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methoxy]phenyl]-3-prop-2-enylthiourea
SMILESC=CCNC(=S)Nc1ccc(OCc2n[nH]c(=S)n2C)cc1
InChIInChI=1S/C14H17N5OS2/c1-3-8-15-13(21)16-10-4-6-11(7-5-10)20-9-12-17-18-14(22)19(12)2/h3-7H,1,8-9H2,2H3,(H,18,22)(H2,15,16,21)
InChIKeyAYDAIAYVMFZQRN-UHFFFAOYSA-N
XLogP2.53
TPSA66.90 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.46
LogP ≤ 52.53
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

5-(4-Nitro-phenoxymethyl)-4-phenyl-4H-[1,2,4]triazole-3-thiol
CID 864839
2,4-Dihydro-5-(phenoxymethyl)-4-phenyl-3H-1,2,4-triazole-3-thione
CID 720920
3-(4-Ethoxyphenyl)-1,1-dimethylthiourea
CID 771647
N-(4-ethoxyphenyl)pyrrolidine-1-carbothioamide
CID 7942188
1-(4-Ethoxyphenyl)-3-ethylthiourea
CID 855082
5-((4-Methoxyanilino)methyl)-4-phenyl-2,4-dihydro-3H-1,2,4-triazole-3-thione
CID 3724534
3-(4-Ethoxyphenyl)-1-[(4-ethoxyphenyl)carbamothioylamino]-1-methylthiourea
CID 2370211
N-{[4-(4-methoxyphenyl)-5-thioxo-4,5-dihydro-1H-1,2,4-triazol-3-yl]methyl}-2-phenoxyacetamide
CID 3494151
N-(4-ethoxyphenyl)-N'-(3-morpholin-4-ylpropyl)thiourea
CID 4194222
5-[(4-methoxyphenoxy)methyl]-4-phenyl-4H-1,2,4-triazole-3-thiol
CID 802327
4-(4-methoxyphenyl)-5-methyl-4H-1,2,4-triazole-3-thiol
CID 865211
4-(4-methoxyphenyl)-5-(phenoxymethyl)-4H-1,2,4-triazole-3-thiol
CID 764366

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methoxy]phenyl]-3-prop-2-enylthiourea?
The IUPAC name of 1-[4-[(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methoxy]phenyl]-3-prop-2-enylthiourea (CID 24814648) is 1-[4-[(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methoxy]phenyl]-3-prop-2-enylthiourea.
What is the SMILES notation for 1-[4-[(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methoxy]phenyl]-3-prop-2-enylthiourea?
The canonical SMILES for 1-[4-[(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methoxy]phenyl]-3-prop-2-enylthiourea is C=CCNC(=S)Nc1ccc(OCc2n[nH]c(=S)n2C)cc1.
What is the InChIKey of 1-[4-[(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methoxy]phenyl]-3-prop-2-enylthiourea?
The InChIKey is AYDAIAYVMFZQRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N5OS2/c1-3-8-15-13(21)16-10-4-6-11(7-5-10)20-9-12-17-18-14(22)19(12)2/h3-7H,1,8-9H2,2H3,(H,18,22)(H2,15,16,21).
What are the key properties of 1-[4-[(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methoxy]phenyl]-3-prop-2-enylthiourea?
1-[4-[(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methoxy]phenyl]-3-prop-2-enylthiourea has a molecular weight of 335.46 g/mol, XLogP of 2.53, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methoxy]phenyl]-3-prop-2-enylthiourea is sourced from PubChem (CID 24814648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).