2-[(4-ethyl-1,2,4-triazol-3-yl)methylamino]-4-methoxybenzenecarbothioamide

C13H17N5OS — CID 106302998

IUPAC2-[(4-ethyl-1,2,4-triazol-3-yl)methylamino]-4-methoxybenzenecarbothioamide
SMILESCCn1cnnc1CNc1cc(OC)ccc1C(N)=S
InChIInChI=1S/C13H17N5OS/c1-3-18-8-16-17-12(18)7-15-11-6-9(19-2)4-5-10(11)13(14)20/h4-6,8,15H,3,7H2,1-2H3,(H2,14,20)
InChIKeyNNBFNVZDDCVIGS-UHFFFAOYSA-N
MW291.38 g/mol
LogP1.55
Rot. Bonds6

About 2-[(4-ethyl-1,2,4-triazol-3-yl)methylamino]-4-methoxybenzenecarbothioamide

2-[(4-ethyl-1,2,4-triazol-3-yl)methylamino]-4-methoxybenzenecarbothioamide (PubChem CID 106302998) has the molecular formula C13H17N5OS and a molecular weight of 291.38 g/mol. Its IUPAC name is 2-[(4-ethyl-1,2,4-triazol-3-yl)methylamino]-4-methoxybenzenecarbothioamide.

Molecular Properties

Compound Name2-[(4-ethyl-1,2,4-triazol-3-yl)methylamino]-4-methoxybenzenecarbothioamide
PubChem CID106302998
Molecular FormulaC13H17N5OS
Molecular Weight291.38 g/mol
Exact Mass291.12
IUPAC Name2-[(4-ethyl-1,2,4-triazol-3-yl)methylamino]-4-methoxybenzenecarbothioamide
SMILESCCn1cnnc1CNc1cc(OC)ccc1C(N)=S
InChIInChI=1S/C13H17N5OS/c1-3-18-8-16-17-12(18)7-15-11-6-9(19-2)4-5-10(11)13(14)20/h4-6,8,15H,3,7H2,1-2H3,(H2,14,20)
InChIKeyNNBFNVZDDCVIGS-UHFFFAOYSA-N
XLogP1.55
TPSA77.99 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.38
LogP ≤ 51.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-[(4-ethyl-1,2,4-triazol-3-yl)methylamino]pyridine-4-carbothioamide
CID 106302999
4-methoxy-2-[(4-methyl-1,2,4-triazol-3-yl)methylamino]benzoic acid
CID 81304952
4-methoxy-2-(pentylamino)benzenecarbothioamide
CID 81305642
3-bromo-4-[(4-ethyl-1,2,4-triazol-3-yl)methylamino]benzenecarbothioamide
CID 106303033
4-amino-2-[(4-ethyl-1,2,4-triazol-3-yl)methylamino]-N-methylbenzamide
CID 106302003
4-[(4-ethyl-1,2,4-triazol-3-yl)methylamino]benzenecarbothioamide
CID 106303016
4-methoxy-2-(2-propan-2-yloxyethylamino)benzenecarbothioamide
CID 104761774
methyl 3-amino-4-[(4-ethyl-1,2,4-triazol-3-yl)methylamino]benzoate
CID 106304059
2-[(3-fluorophenyl)methylamino]-4-methoxybenzenecarbothioamide
CID 81306829
1-N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-2-iodobenzene-1,4-diamine
CID 114170703
4-methoxy-2-(3-pyrrolidin-1-ylpropylamino)benzenecarbothioamide
CID 81306691
N-tert-butyl-2-(2-carbamothioyl-5-methoxyanilino)acetamide
CID 115356340

Frequently Asked Questions

What is the IUPAC name of 2-[(4-ethyl-1,2,4-triazol-3-yl)methylamino]-4-methoxybenzenecarbothioamide?
The IUPAC name of 2-[(4-ethyl-1,2,4-triazol-3-yl)methylamino]-4-methoxybenzenecarbothioamide (CID 106302998) is 2-[(4-ethyl-1,2,4-triazol-3-yl)methylamino]-4-methoxybenzenecarbothioamide.
What is the SMILES notation for 2-[(4-ethyl-1,2,4-triazol-3-yl)methylamino]-4-methoxybenzenecarbothioamide?
The canonical SMILES for 2-[(4-ethyl-1,2,4-triazol-3-yl)methylamino]-4-methoxybenzenecarbothioamide is CCn1cnnc1CNc1cc(OC)ccc1C(N)=S.
What is the InChIKey of 2-[(4-ethyl-1,2,4-triazol-3-yl)methylamino]-4-methoxybenzenecarbothioamide?
The InChIKey is NNBFNVZDDCVIGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N5OS/c1-3-18-8-16-17-12(18)7-15-11-6-9(19-2)4-5-10(11)13(14)20/h4-6,8,15H,3,7H2,1-2H3,(H2,14,20).
What are the key properties of 2-[(4-ethyl-1,2,4-triazol-3-yl)methylamino]-4-methoxybenzenecarbothioamide?
2-[(4-ethyl-1,2,4-triazol-3-yl)methylamino]-4-methoxybenzenecarbothioamide has a molecular weight of 291.38 g/mol, XLogP of 1.55, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-ethyl-1,2,4-triazol-3-yl)methylamino]-4-methoxybenzenecarbothioamide is sourced from PubChem (CID 106302998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).