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

C13H17N5OS2 — CID 24814932

IUPAC1-[4-[(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methoxy]phenyl]-3-methylthiourea
SMILESCCn1c(COc2ccc(NC(=S)NC)cc2)n[nH]c1=S
InChIInChI=1S/C13H17N5OS2/c1-3-18-11(16-17-13(18)21)8-19-10-6-4-9(5-7-10)15-12(20)14-2/h4-7H,3,8H2,1-2H3,(H,17,21)(H2,14,15,20)
InChIKeyJIIJMVQPDXSCHI-UHFFFAOYSA-N
MW323.45 g/mol
LogP2.46
Rot. Bonds5

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

1-[4-[(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methoxy]phenyl]-3-methylthiourea (PubChem CID 24814932) has the molecular formula C13H17N5OS2 and a molecular weight of 323.45 g/mol. Its IUPAC name is 1-[4-[(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methoxy]phenyl]-3-methylthiourea.

Molecular Properties

Compound Name1-[4-[(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methoxy]phenyl]-3-methylthiourea
PubChem CID24814932
Molecular FormulaC13H17N5OS2
Molecular Weight323.45 g/mol
Exact Mass323.09
IUPAC Name1-[4-[(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methoxy]phenyl]-3-methylthiourea
SMILESCCn1c(COc2ccc(NC(=S)NC)cc2)n[nH]c1=S
InChIInChI=1S/C13H17N5OS2/c1-3-18-11(16-17-13(18)21)8-19-10-6-4-9(5-7-10)15-12(20)14-2/h4-7H,3,8H2,1-2H3,(H,17,21)(H2,14,15,20)
InChIKeyJIIJMVQPDXSCHI-UHFFFAOYSA-N
XLogP2.46
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 ≤ 52.46
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-[4-[(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methoxy]phenyl]-3-methylthiourea?
The IUPAC name of 1-[4-[(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methoxy]phenyl]-3-methylthiourea (CID 24814932) is 1-[4-[(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methoxy]phenyl]-3-methylthiourea.
What is the SMILES notation for 1-[4-[(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methoxy]phenyl]-3-methylthiourea?
The canonical SMILES for 1-[4-[(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methoxy]phenyl]-3-methylthiourea is CCn1c(COc2ccc(NC(=S)NC)cc2)n[nH]c1=S.
What is the InChIKey of 1-[4-[(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methoxy]phenyl]-3-methylthiourea?
The InChIKey is JIIJMVQPDXSCHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N5OS2/c1-3-18-11(16-17-13(18)21)8-19-10-6-4-9(5-7-10)15-12(20)14-2/h4-7H,3,8H2,1-2H3,(H,17,21)(H2,14,15,20).
What are the key properties of 1-[4-[(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methoxy]phenyl]-3-methylthiourea?
1-[4-[(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methoxy]phenyl]-3-methylthiourea has a molecular weight of 323.45 g/mol, XLogP of 2.46, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methoxy]phenyl]-3-methylthiourea is sourced from PubChem (CID 24814932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).