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

C13H17N5OS2 — CID 24814794

IUPAC1-ethyl-3-[4-[(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methoxy]phenyl]thiourea
SMILESCCNC(=S)Nc1ccc(OCc2n[nH]c(=S)n2C)cc1
InChIInChI=1S/C13H17N5OS2/c1-3-14-12(20)15-9-4-6-10(7-5-9)19-8-11-16-17-13(21)18(11)2/h4-7H,3,8H2,1-2H3,(H,17,21)(H2,14,15,20)
InChIKeyULBSBCDCUHFUSE-UHFFFAOYSA-N
MW323.45 g/mol
LogP2.36
Rot. Bonds5

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

1-ethyl-3-[4-[(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methoxy]phenyl]thiourea (PubChem CID 24814794) has the molecular formula C13H17N5OS2 and a molecular weight of 323.45 g/mol. Its IUPAC name is 1-ethyl-3-[4-[(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methoxy]phenyl]thiourea.

Molecular Properties

Compound Name1-ethyl-3-[4-[(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methoxy]phenyl]thiourea
PubChem CID24814794
Molecular FormulaC13H17N5OS2
Molecular Weight323.45 g/mol
Exact Mass323.09
IUPAC Name1-ethyl-3-[4-[(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methoxy]phenyl]thiourea
SMILESCCNC(=S)Nc1ccc(OCc2n[nH]c(=S)n2C)cc1
InChIInChI=1S/C13H17N5OS2/c1-3-14-12(20)15-9-4-6-10(7-5-9)19-8-11-16-17-13(21)18(11)2/h4-7H,3,8H2,1-2H3,(H,17,21)(H2,14,15,20)
InChIKeyULBSBCDCUHFUSE-UHFFFAOYSA-N
XLogP2.36
TPSA66.90 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.45
LogP ≤ 52.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[4-[(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methoxy]phenyl]thiourea?
The IUPAC name of 1-ethyl-3-[4-[(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methoxy]phenyl]thiourea (CID 24814794) is 1-ethyl-3-[4-[(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methoxy]phenyl]thiourea.
What is the SMILES notation for 1-ethyl-3-[4-[(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methoxy]phenyl]thiourea?
The canonical SMILES for 1-ethyl-3-[4-[(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methoxy]phenyl]thiourea is CCNC(=S)Nc1ccc(OCc2n[nH]c(=S)n2C)cc1.
What is the InChIKey of 1-ethyl-3-[4-[(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methoxy]phenyl]thiourea?
The InChIKey is ULBSBCDCUHFUSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N5OS2/c1-3-14-12(20)15-9-4-6-10(7-5-9)19-8-11-16-17-13(21)18(11)2/h4-7H,3,8H2,1-2H3,(H,17,21)(H2,14,15,20).
What are the key properties of 1-ethyl-3-[4-[(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methoxy]phenyl]thiourea?
1-ethyl-3-[4-[(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methoxy]phenyl]thiourea has a molecular weight of 323.45 g/mol, XLogP of 2.36, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[4-[(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methoxy]phenyl]thiourea is sourced from PubChem (CID 24814794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).