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

C12H15N5OS2 — CID 24814647

IUPAC1-methyl-3-[4-[(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methoxy]phenyl]thiourea
SMILESCNC(=S)Nc1ccc(OCc2n[nH]c(=S)n2C)cc1
InChIInChI=1S/C12H15N5OS2/c1-13-11(19)14-8-3-5-9(6-4-8)18-7-10-15-16-12(20)17(10)2/h3-6H,7H2,1-2H3,(H,16,20)(H2,13,14,19)
InChIKeyLYFSNEMTLXXPLF-UHFFFAOYSA-N
MW309.42 g/mol
LogP1.97
Rot. Bonds4

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

1-methyl-3-[4-[(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methoxy]phenyl]thiourea (PubChem CID 24814647) has the molecular formula C12H15N5OS2 and a molecular weight of 309.42 g/mol. Its IUPAC name is 1-methyl-3-[4-[(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methoxy]phenyl]thiourea.

Molecular Properties

Compound Name1-methyl-3-[4-[(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methoxy]phenyl]thiourea
PubChem CID24814647
Molecular FormulaC12H15N5OS2
Molecular Weight309.42 g/mol
Exact Mass309.07
IUPAC Name1-methyl-3-[4-[(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methoxy]phenyl]thiourea
SMILESCNC(=S)Nc1ccc(OCc2n[nH]c(=S)n2C)cc1
InChIInChI=1S/C12H15N5OS2/c1-13-11(19)14-8-3-5-9(6-4-8)18-7-10-15-16-12(20)17(10)2/h3-6H,7H2,1-2H3,(H,16,20)(H2,13,14,19)
InChIKeyLYFSNEMTLXXPLF-UHFFFAOYSA-N
XLogP1.97
TPSA66.90 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.42
LogP ≤ 51.97
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-methyl-3-[4-[(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methoxy]phenyl]thiourea?
The IUPAC name of 1-methyl-3-[4-[(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methoxy]phenyl]thiourea (CID 24814647) is 1-methyl-3-[4-[(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methoxy]phenyl]thiourea.
What is the SMILES notation for 1-methyl-3-[4-[(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methoxy]phenyl]thiourea?
The canonical SMILES for 1-methyl-3-[4-[(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methoxy]phenyl]thiourea is CNC(=S)Nc1ccc(OCc2n[nH]c(=S)n2C)cc1.
What is the InChIKey of 1-methyl-3-[4-[(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methoxy]phenyl]thiourea?
The InChIKey is LYFSNEMTLXXPLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N5OS2/c1-13-11(19)14-8-3-5-9(6-4-8)18-7-10-15-16-12(20)17(10)2/h3-6H,7H2,1-2H3,(H,16,20)(H2,13,14,19).
What are the key properties of 1-methyl-3-[4-[(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methoxy]phenyl]thiourea?
1-methyl-3-[4-[(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methoxy]phenyl]thiourea has a molecular weight of 309.42 g/mol, XLogP of 1.97, 4 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-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methoxy]phenyl]thiourea is sourced from PubChem (CID 24814647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).