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

C14H17N5OS2 — CID 24814934

IUPAC1-methyl-3-[4-[(4-prop-2-enyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methoxy]phenyl]thiourea
SMILESC=CCn1c(COc2ccc(NC(=S)NC)cc2)n[nH]c1=S
InChIInChI=1S/C14H17N5OS2/c1-3-8-19-12(17-18-14(19)22)9-20-11-6-4-10(5-7-11)16-13(21)15-2/h3-7H,1,8-9H2,2H3,(H,18,22)(H2,15,16,21)
InChIKeyLCCJUATVSWKYES-UHFFFAOYSA-N
MW335.46 g/mol
LogP2.62
Rot. Bonds6

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

1-methyl-3-[4-[(4-prop-2-enyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methoxy]phenyl]thiourea (PubChem CID 24814934) has the molecular formula C14H17N5OS2 and a molecular weight of 335.46 g/mol. Its IUPAC name is 1-methyl-3-[4-[(4-prop-2-enyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methoxy]phenyl]thiourea.

Molecular Properties

Compound Name1-methyl-3-[4-[(4-prop-2-enyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methoxy]phenyl]thiourea
PubChem CID24814934
Molecular FormulaC14H17N5OS2
Molecular Weight335.46 g/mol
Exact Mass335.09
IUPAC Name1-methyl-3-[4-[(4-prop-2-enyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methoxy]phenyl]thiourea
SMILESC=CCn1c(COc2ccc(NC(=S)NC)cc2)n[nH]c1=S
InChIInChI=1S/C14H17N5OS2/c1-3-8-19-12(17-18-14(19)22)9-20-11-6-4-10(5-7-11)16-13(21)15-2/h3-7H,1,8-9H2,2H3,(H,18,22)(H2,15,16,21)
InChIKeyLCCJUATVSWKYES-UHFFFAOYSA-N
XLogP2.62
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 ≤ 52.62
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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Frequently Asked Questions

What is the IUPAC name of 1-methyl-3-[4-[(4-prop-2-enyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methoxy]phenyl]thiourea?
The IUPAC name of 1-methyl-3-[4-[(4-prop-2-enyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methoxy]phenyl]thiourea (CID 24814934) is 1-methyl-3-[4-[(4-prop-2-enyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methoxy]phenyl]thiourea.
What is the SMILES notation for 1-methyl-3-[4-[(4-prop-2-enyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methoxy]phenyl]thiourea?
The canonical SMILES for 1-methyl-3-[4-[(4-prop-2-enyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methoxy]phenyl]thiourea is C=CCn1c(COc2ccc(NC(=S)NC)cc2)n[nH]c1=S.
What is the InChIKey of 1-methyl-3-[4-[(4-prop-2-enyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methoxy]phenyl]thiourea?
The InChIKey is LCCJUATVSWKYES-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N5OS2/c1-3-8-19-12(17-18-14(19)22)9-20-11-6-4-10(5-7-11)16-13(21)15-2/h3-7H,1,8-9H2,2H3,(H,18,22)(H2,15,16,21).
What are the key properties of 1-methyl-3-[4-[(4-prop-2-enyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methoxy]phenyl]thiourea?
1-methyl-3-[4-[(4-prop-2-enyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methoxy]phenyl]thiourea has a molecular weight of 335.46 g/mol, XLogP of 2.62, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-3-[4-[(4-prop-2-enyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methoxy]phenyl]thiourea is sourced from PubChem (CID 24814934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).