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

C13H13F2N3S2 — CID 107935034

IUPAC2,3-difluoro-4-[1-(4-methyl-1,3-thiazol-2-yl)ethylamino]benzenecarbothioamide
SMILESCc1csc(C(C)Nc2ccc(C(N)=S)c(F)c2F)n1
InChIInChI=1S/C13H13F2N3S2/c1-6-5-20-13(17-6)7(2)18-9-4-3-8(12(16)19)10(14)11(9)15/h3-5,7,18H,1-2H3,(H2,16,19)
InChIKeyIRFAZZYXZXOXIM-UHFFFAOYSA-N
MW313.40 g/mol
LogP3.54
Rot. Bonds4

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

2,3-difluoro-4-[1-(4-methyl-1,3-thiazol-2-yl)ethylamino]benzenecarbothioamide (PubChem CID 107935034) has the molecular formula C13H13F2N3S2 and a molecular weight of 313.40 g/mol. Its IUPAC name is 2,3-difluoro-4-[1-(4-methyl-1,3-thiazol-2-yl)ethylamino]benzenecarbothioamide.

Molecular Properties

Compound Name2,3-difluoro-4-[1-(4-methyl-1,3-thiazol-2-yl)ethylamino]benzenecarbothioamide
PubChem CID107935034
Molecular FormulaC13H13F2N3S2
Molecular Weight313.40 g/mol
Exact Mass313.05
IUPAC Name2,3-difluoro-4-[1-(4-methyl-1,3-thiazol-2-yl)ethylamino]benzenecarbothioamide
SMILESCc1csc(C(C)Nc2ccc(C(N)=S)c(F)c2F)n1
InChIInChI=1S/C13H13F2N3S2/c1-6-5-20-13(17-6)7(2)18-9-4-3-8(12(16)19)10(14)11(9)15/h3-5,7,18H,1-2H3,(H2,16,19)
InChIKeyIRFAZZYXZXOXIM-UHFFFAOYSA-N
XLogP3.54
TPSA50.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.40
LogP ≤ 53.54
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

3-bromo-4-[1-(4-methyl-1,3-thiazol-2-yl)ethylamino]benzenecarbothioamide
CID 82805043
2,3-difluoro-4-[1-(5-methylthiophen-2-yl)ethylamino]benzenecarbothioamide
CID 107934687
2,3-difluoro-4-[1-(5-methylfuran-2-yl)ethylamino]benzenecarbothioamide
CID 107934691
2-methyl-6-[1-(4-methyl-1,3-thiazol-2-yl)ethylamino]pyridine-4-carbothioamide
CID 114767732
6-[1-(4-methyl-1,3-thiazol-2-yl)ethylamino]pyridazine-3-carboxamide
CID 79099798
3-methyl-5-N-[1-(4-methyl-1,3-thiazol-2-yl)ethyl]isoquinoline-5,8-diamine
CID 102713439
2-fluoro-4-[1-(4-methyl-1,3-thiazol-2-yl)ethylamino]benzoic acid
CID 113319865
2,3-difluoro-4-(1-methylsulfonylpropan-2-ylamino)benzenecarbothioamide
CID 107935040
1-[2-amino-4-[1-(4-methyl-1,3-thiazol-2-yl)ethylamino]phenyl]ethanone
CID 104528908
N-[1-(4-methyl-1,3-thiazol-2-yl)ethyl]quinolin-4-amine
CID 63940208
N-[1-(4-methyl-1,3-thiazol-2-yl)ethyl]-4-(trifluoromethyl)pyrimidin-2-amine
CID 63091595
N-[1-(4-methyl-1,3-thiazol-2-yl)ethyl]quinolin-2-amine
CID 63090359

Frequently Asked Questions

What is the IUPAC name of 2,3-difluoro-4-[1-(4-methyl-1,3-thiazol-2-yl)ethylamino]benzenecarbothioamide?
The IUPAC name of 2,3-difluoro-4-[1-(4-methyl-1,3-thiazol-2-yl)ethylamino]benzenecarbothioamide (CID 107935034) is 2,3-difluoro-4-[1-(4-methyl-1,3-thiazol-2-yl)ethylamino]benzenecarbothioamide.
What is the SMILES notation for 2,3-difluoro-4-[1-(4-methyl-1,3-thiazol-2-yl)ethylamino]benzenecarbothioamide?
The canonical SMILES for 2,3-difluoro-4-[1-(4-methyl-1,3-thiazol-2-yl)ethylamino]benzenecarbothioamide is Cc1csc(C(C)Nc2ccc(C(N)=S)c(F)c2F)n1.
What is the InChIKey of 2,3-difluoro-4-[1-(4-methyl-1,3-thiazol-2-yl)ethylamino]benzenecarbothioamide?
The InChIKey is IRFAZZYXZXOXIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13F2N3S2/c1-6-5-20-13(17-6)7(2)18-9-4-3-8(12(16)19)10(14)11(9)15/h3-5,7,18H,1-2H3,(H2,16,19).
What are the key properties of 2,3-difluoro-4-[1-(4-methyl-1,3-thiazol-2-yl)ethylamino]benzenecarbothioamide?
2,3-difluoro-4-[1-(4-methyl-1,3-thiazol-2-yl)ethylamino]benzenecarbothioamide has a molecular weight of 313.40 g/mol, XLogP of 3.54, 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-[1-(4-methyl-1,3-thiazol-2-yl)ethylamino]benzenecarbothioamide is sourced from PubChem (CID 107935034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).