2,3-difluoro-4-[(4-methyl-1,2,4-triazol-3-yl)methylamino]benzenecarbothioamide

C11H11F2N5S — CID 107934886

IUPAC2,3-difluoro-4-[(4-methyl-1,2,4-triazol-3-yl)methylamino]benzenecarbothioamide
SMILESCn1cnnc1CNc1ccc(C(N)=S)c(F)c1F
InChIInChI=1S/C11H11F2N5S/c1-18-5-16-17-8(18)4-15-7-3-2-6(11(14)19)9(12)10(7)13/h2-3,5,15H,4H2,1H3,(H2,14,19)
InChIKeyRDZRYGACRIMUKH-UHFFFAOYSA-N
MW283.31 g/mol
LogP1.34
Rot. Bonds4

About 2,3-difluoro-4-[(4-methyl-1,2,4-triazol-3-yl)methylamino]benzenecarbothioamide

2,3-difluoro-4-[(4-methyl-1,2,4-triazol-3-yl)methylamino]benzenecarbothioamide (PubChem CID 107934886) has the molecular formula C11H11F2N5S and a molecular weight of 283.31 g/mol. Its IUPAC name is 2,3-difluoro-4-[(4-methyl-1,2,4-triazol-3-yl)methylamino]benzenecarbothioamide.

Molecular Properties

Compound Name2,3-difluoro-4-[(4-methyl-1,2,4-triazol-3-yl)methylamino]benzenecarbothioamide
PubChem CID107934886
Molecular FormulaC11H11F2N5S
Molecular Weight283.31 g/mol
Exact Mass283.07
IUPAC Name2,3-difluoro-4-[(4-methyl-1,2,4-triazol-3-yl)methylamino]benzenecarbothioamide
SMILESCn1cnnc1CNc1ccc(C(N)=S)c(F)c1F
InChIInChI=1S/C11H11F2N5S/c1-18-5-16-17-8(18)4-15-7-3-2-6(11(14)19)9(12)10(7)13/h2-3,5,15H,4H2,1H3,(H2,14,19)
InChIKeyRDZRYGACRIMUKH-UHFFFAOYSA-N
XLogP1.34
TPSA68.76 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.31
LogP ≤ 51.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

5-bromo-2-[(4-methyl-1,2,4-triazol-3-yl)methylamino]benzenecarbothioamide
CID 114891679
3-[(4-methyl-1,2,4-triazol-3-yl)methylamino]pyridine-4-carbothioamide
CID 113269660
3-[(4-methyl-1,2,4-triazol-3-yl)methylamino]pyridazine-4-carbothioamide
CID 80511449
3,5-difluoro-4-[(4-methyl-1,2,4-triazol-3-yl)methylamino]benzenecarbothioamide
CID 81286272
5-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]isoquinoline-5,8-diamine
CID 55038290
2-(4-carbamothioyl-2,3-difluoroanilino)acetamide
CID 107934350
2,3-difluoro-4-(pyridin-2-ylmethylamino)benzenecarbothioamide
CID 107934445
2-methyl-3-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]benzene-1,3-diamine
CID 63063434
2,3-difluoro-4-(2-pyrazol-1-ylethylamino)benzenecarbothioamide
CID 107934666
methyl 2-amino-3-[(4-methyl-1,2,4-triazol-3-yl)methylamino]benzoate
CID 113332898
2-(4-chlorophenyl)-4-fluoro-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]aniline
CID 86783787
4-methoxy-2-[(4-methyl-1,2,4-triazol-3-yl)methylamino]benzoic acid
CID 81304952

Frequently Asked Questions

What is the IUPAC name of 2,3-difluoro-4-[(4-methyl-1,2,4-triazol-3-yl)methylamino]benzenecarbothioamide?
The IUPAC name of 2,3-difluoro-4-[(4-methyl-1,2,4-triazol-3-yl)methylamino]benzenecarbothioamide (CID 107934886) is 2,3-difluoro-4-[(4-methyl-1,2,4-triazol-3-yl)methylamino]benzenecarbothioamide.
What is the SMILES notation for 2,3-difluoro-4-[(4-methyl-1,2,4-triazol-3-yl)methylamino]benzenecarbothioamide?
The canonical SMILES for 2,3-difluoro-4-[(4-methyl-1,2,4-triazol-3-yl)methylamino]benzenecarbothioamide is Cn1cnnc1CNc1ccc(C(N)=S)c(F)c1F.
What is the InChIKey of 2,3-difluoro-4-[(4-methyl-1,2,4-triazol-3-yl)methylamino]benzenecarbothioamide?
The InChIKey is RDZRYGACRIMUKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11F2N5S/c1-18-5-16-17-8(18)4-15-7-3-2-6(11(14)19)9(12)10(7)13/h2-3,5,15H,4H2,1H3,(H2,14,19).
What are the key properties of 2,3-difluoro-4-[(4-methyl-1,2,4-triazol-3-yl)methylamino]benzenecarbothioamide?
2,3-difluoro-4-[(4-methyl-1,2,4-triazol-3-yl)methylamino]benzenecarbothioamide has a molecular weight of 283.31 g/mol, XLogP of 1.34, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-difluoro-4-[(4-methyl-1,2,4-triazol-3-yl)methylamino]benzenecarbothioamide is sourced from PubChem (CID 107934886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).