2,3-difluoro-4-[(2-methyl-1,3-thiazol-5-yl)methylamino]benzenecarbothioamide

C12H11F2N3S2 — CID 107934717

IUPAC2,3-difluoro-4-[(2-methyl-1,3-thiazol-5-yl)methylamino]benzenecarbothioamide
SMILESCc1ncc(CNc2ccc(C(N)=S)c(F)c2F)s1
InChIInChI=1S/C12H11F2N3S2/c1-6-16-4-7(19-6)5-17-9-3-2-8(12(15)18)10(13)11(9)14/h2-4,17H,5H2,1H3,(H2,15,18)
InChIKeyZAUWJNJVYWUYPI-UHFFFAOYSA-N
MW299.37 g/mol
LogP2.98
Rot. Bonds4

About 2,3-difluoro-4-[(2-methyl-1,3-thiazol-5-yl)methylamino]benzenecarbothioamide

2,3-difluoro-4-[(2-methyl-1,3-thiazol-5-yl)methylamino]benzenecarbothioamide (PubChem CID 107934717) has the molecular formula C12H11F2N3S2 and a molecular weight of 299.37 g/mol. Its IUPAC name is 2,3-difluoro-4-[(2-methyl-1,3-thiazol-5-yl)methylamino]benzenecarbothioamide.

Molecular Properties

Compound Name2,3-difluoro-4-[(2-methyl-1,3-thiazol-5-yl)methylamino]benzenecarbothioamide
PubChem CID107934717
Molecular FormulaC12H11F2N3S2
Molecular Weight299.37 g/mol
Exact Mass299.04
IUPAC Name2,3-difluoro-4-[(2-methyl-1,3-thiazol-5-yl)methylamino]benzenecarbothioamide
SMILESCc1ncc(CNc2ccc(C(N)=S)c(F)c2F)s1
InChIInChI=1S/C12H11F2N3S2/c1-6-16-4-7(19-6)5-17-9-3-2-8(12(15)18)10(13)11(9)14/h2-4,17H,5H2,1H3,(H2,15,18)
InChIKeyZAUWJNJVYWUYPI-UHFFFAOYSA-N
XLogP2.98
TPSA50.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.37
LogP ≤ 52.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2,3,4-trifluoro-N-[(2-methyl-1,3-thiazol-5-yl)methyl]aniline
CID 54868744
5-chloro-2-[(2-methyl-1,3-thiazol-5-yl)methylamino]benzenecarbothioamide
CID 62493698
3-[(2-methyl-1,3-thiazol-5-yl)methylamino]pyridazine-4-carbothioamide
CID 80511243
methyl 4-fluoro-2-[(2-methyl-1,3-thiazol-5-yl)methylamino]benzoate
CID 54868582
5-fluoro-2-methyl-N-[(2-methyl-1,3-thiazol-5-yl)methyl]aniline
CID 60941542
2,3-difluoro-4-(pyridin-2-ylmethylamino)benzenecarbothioamide
CID 107934445
4-fluoro-5-methyl-1-N-[(2-methyl-1,3-thiazol-5-yl)methyl]benzene-1,2-diamine
CID 103590044
2-ethoxy-4-fluoro-N-[(2-methyl-1,3-thiazol-5-yl)methyl]aniline
CID 54868511
2-bromo-4-[(5-ethylthiophen-2-yl)methylamino]-3-fluorobenzenecarbothioamide
CID 106010367
2,6-difluoro-N-[(2-methyl-1,3-thiazol-5-yl)methyl]aniline
CID 60941776
6-chloro-2-methyl-N-[(2-methyl-1,3-thiazol-5-yl)methyl]pyridin-3-amine
CID 107266335
2,3-difluoro-4-[(3-fluorophenyl)methylamino]benzenecarbothioamide
CID 107934495

Frequently Asked Questions

What is the IUPAC name of 2,3-difluoro-4-[(2-methyl-1,3-thiazol-5-yl)methylamino]benzenecarbothioamide?
The IUPAC name of 2,3-difluoro-4-[(2-methyl-1,3-thiazol-5-yl)methylamino]benzenecarbothioamide (CID 107934717) is 2,3-difluoro-4-[(2-methyl-1,3-thiazol-5-yl)methylamino]benzenecarbothioamide.
What is the SMILES notation for 2,3-difluoro-4-[(2-methyl-1,3-thiazol-5-yl)methylamino]benzenecarbothioamide?
The canonical SMILES for 2,3-difluoro-4-[(2-methyl-1,3-thiazol-5-yl)methylamino]benzenecarbothioamide is Cc1ncc(CNc2ccc(C(N)=S)c(F)c2F)s1.
What is the InChIKey of 2,3-difluoro-4-[(2-methyl-1,3-thiazol-5-yl)methylamino]benzenecarbothioamide?
The InChIKey is ZAUWJNJVYWUYPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11F2N3S2/c1-6-16-4-7(19-6)5-17-9-3-2-8(12(15)18)10(13)11(9)14/h2-4,17H,5H2,1H3,(H2,15,18).
What are the key properties of 2,3-difluoro-4-[(2-methyl-1,3-thiazol-5-yl)methylamino]benzenecarbothioamide?
2,3-difluoro-4-[(2-methyl-1,3-thiazol-5-yl)methylamino]benzenecarbothioamide has a molecular weight of 299.37 g/mol, XLogP of 2.98, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-difluoro-4-[(2-methyl-1,3-thiazol-5-yl)methylamino]benzenecarbothioamide is sourced from PubChem (CID 107934717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).