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

C11H12FN5S — CID 114125574

IUPAC3-fluoro-4-[(1-methyl-1,2,4-triazol-3-yl)methylamino]benzenecarbothioamide
SMILESCn1cnc(CNc2ccc(C(N)=S)cc2F)n1
InChIInChI=1S/C11H12FN5S/c1-17-6-15-10(16-17)5-14-9-3-2-7(11(13)18)4-8(9)12/h2-4,6,14H,5H2,1H3,(H2,13,18)
InChIKeyMSXNAXYYAATJGE-UHFFFAOYSA-N
MW265.32 g/mol
LogP1.20
Rot. Bonds4

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

3-fluoro-4-[(1-methyl-1,2,4-triazol-3-yl)methylamino]benzenecarbothioamide (PubChem CID 114125574) has the molecular formula C11H12FN5S and a molecular weight of 265.32 g/mol. Its IUPAC name is 3-fluoro-4-[(1-methyl-1,2,4-triazol-3-yl)methylamino]benzenecarbothioamide.

Molecular Properties

Compound Name3-fluoro-4-[(1-methyl-1,2,4-triazol-3-yl)methylamino]benzenecarbothioamide
PubChem CID114125574
Molecular FormulaC11H12FN5S
Molecular Weight265.32 g/mol
Exact Mass265.08
IUPAC Name3-fluoro-4-[(1-methyl-1,2,4-triazol-3-yl)methylamino]benzenecarbothioamide
SMILESCn1cnc(CNc2ccc(C(N)=S)cc2F)n1
InChIInChI=1S/C11H12FN5S/c1-17-6-15-10(16-17)5-14-9-3-2-7(11(13)18)4-8(9)12/h2-4,6,14H,5H2,1H3,(H2,13,18)
InChIKeyMSXNAXYYAATJGE-UHFFFAOYSA-N
XLogP1.20
TPSA68.76 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.32
LogP ≤ 51.20
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

2-fluoro-N-[(1-methyl-1,2,4-triazol-3-yl)methyl]-4-nitroaniline
CID 103883709
3-[(1-methyl-1,2,4-triazol-3-yl)methylamino]pyridine-2-carbothioamide
CID 114125573
3-fluoro-4-[(5-methyl-1,3-oxazol-2-yl)methylamino]benzenecarbothioamide
CID 114180408
3-fluoro-4-[(3-methyl-2-pyridinyl)methylamino]benzenecarbothioamide
CID 63306579
3-fluoro-4-(methylamino)benzenecarbothioamide
CID 43657682
3-fluoro-4-(pentylamino)benzenecarbothioamide
CID 43657742
2-[(1-methyl-1,2,4-triazol-3-yl)methylamino]pyrimidine-4-carbothioamide
CID 114125566
4-[[3-(dimethylamino)-2,2-dimethylpropyl]amino]-3-fluorobenzenecarbothioamide
CID 43657729
4-chloro-5-fluoro-1-N-[(1-methyl-1,2,4-triazol-3-yl)methyl]benzene-1,2-diamine
CID 114124749
N-tert-butyl-2-(4-carbamothioyl-2-fluoroanilino)acetamide
CID 115356360
4-(2,4-difluoroanilino)-3-fluorobenzenecarbothioamide
CID 43657806
3-fluoro-4-[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethylamino]benzenecarbothioamide
CID 106418060

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-4-[(1-methyl-1,2,4-triazol-3-yl)methylamino]benzenecarbothioamide?
The IUPAC name of 3-fluoro-4-[(1-methyl-1,2,4-triazol-3-yl)methylamino]benzenecarbothioamide (CID 114125574) is 3-fluoro-4-[(1-methyl-1,2,4-triazol-3-yl)methylamino]benzenecarbothioamide.
What is the SMILES notation for 3-fluoro-4-[(1-methyl-1,2,4-triazol-3-yl)methylamino]benzenecarbothioamide?
The canonical SMILES for 3-fluoro-4-[(1-methyl-1,2,4-triazol-3-yl)methylamino]benzenecarbothioamide is Cn1cnc(CNc2ccc(C(N)=S)cc2F)n1.
What is the InChIKey of 3-fluoro-4-[(1-methyl-1,2,4-triazol-3-yl)methylamino]benzenecarbothioamide?
The InChIKey is MSXNAXYYAATJGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12FN5S/c1-17-6-15-10(16-17)5-14-9-3-2-7(11(13)18)4-8(9)12/h2-4,6,14H,5H2,1H3,(H2,13,18).
What are the key properties of 3-fluoro-4-[(1-methyl-1,2,4-triazol-3-yl)methylamino]benzenecarbothioamide?
3-fluoro-4-[(1-methyl-1,2,4-triazol-3-yl)methylamino]benzenecarbothioamide has a molecular weight of 265.32 g/mol, XLogP of 1.20, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-4-[(1-methyl-1,2,4-triazol-3-yl)methylamino]benzenecarbothioamide is sourced from PubChem (CID 114125574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).