2,3-difluoro-4-(4,5,6,7-tetrahydro-1-benzothiophen-4-ylamino)benzenecarbothioamide

C15H14F2N2S2 — CID 107934921

IUPAC2,3-difluoro-4-(4,5,6,7-tetrahydro-1-benzothiophen-4-ylamino)benzenecarbothioamide
SMILESNC(=S)c1ccc(NC2CCCc3sccc32)c(F)c1F
InChIInChI=1S/C15H14F2N2S2/c16-13-9(15(18)20)4-5-11(14(13)17)19-10-2-1-3-12-8(10)6-7-21-12/h4-7,10,19H,1-3H2,(H2,18,20)
InChIKeyWTZVIWOWTQZASN-UHFFFAOYSA-N
MW324.42 g/mol
LogP4.15
Rot. Bonds3

About 2,3-difluoro-4-(4,5,6,7-tetrahydro-1-benzothiophen-4-ylamino)benzenecarbothioamide

2,3-difluoro-4-(4,5,6,7-tetrahydro-1-benzothiophen-4-ylamino)benzenecarbothioamide (PubChem CID 107934921) has the molecular formula C15H14F2N2S2 and a molecular weight of 324.42 g/mol. Its IUPAC name is 2,3-difluoro-4-(4,5,6,7-tetrahydro-1-benzothiophen-4-ylamino)benzenecarbothioamide.

Molecular Properties

Compound Name2,3-difluoro-4-(4,5,6,7-tetrahydro-1-benzothiophen-4-ylamino)benzenecarbothioamide
PubChem CID107934921
Molecular FormulaC15H14F2N2S2
Molecular Weight324.42 g/mol
Exact Mass324.06
IUPAC Name2,3-difluoro-4-(4,5,6,7-tetrahydro-1-benzothiophen-4-ylamino)benzenecarbothioamide
SMILESNC(=S)c1ccc(NC2CCCc3sccc32)c(F)c1F
InChIInChI=1S/C15H14F2N2S2/c16-13-9(15(18)20)4-5-11(14(13)17)19-10-2-1-3-12-8(10)6-7-21-12/h4-7,10,19H,1-3H2,(H2,18,20)
InChIKeyWTZVIWOWTQZASN-UHFFFAOYSA-N
XLogP4.15
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.42
LogP ≤ 54.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-methyl-2-(4,5,6,7-tetrahydro-1-benzothiophen-4-ylamino)benzenecarbothioamide
CID 62845288
methyl 4-fluoro-2-(4,5,6,7-tetrahydro-1-benzothiophen-4-ylamino)benzoate
CID 62841436
N-(3-fluoro-2-iodophenyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
CID 114258382
4-methyl-1-N-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)benzene-1,2-diamine
CID 62840451
N-(4-bromo-2,3-dichlorophenyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
CID 107787596
N-[4-fluoro-3-(4,5,6,7-tetrahydro-1-benzothiophen-4-ylamino)phenyl]acetamide
CID 62842115
4-methyl-3-N-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)benzene-1,3-diamine
CID 62840454
N-(2-ethoxy-4-fluorophenyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
CID 62840390
N-[2-chloro-4-(trifluoromethyl)phenyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
CID 63442256
N-(2,5-dimethylphenyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
CID 62840365
N-(2,3-dimethylphenyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
CID 55122146
N-(2-fluoro-5-nitrophenyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
CID 62840387

Frequently Asked Questions

What is the IUPAC name of 2,3-difluoro-4-(4,5,6,7-tetrahydro-1-benzothiophen-4-ylamino)benzenecarbothioamide?
The IUPAC name of 2,3-difluoro-4-(4,5,6,7-tetrahydro-1-benzothiophen-4-ylamino)benzenecarbothioamide (CID 107934921) is 2,3-difluoro-4-(4,5,6,7-tetrahydro-1-benzothiophen-4-ylamino)benzenecarbothioamide.
What is the SMILES notation for 2,3-difluoro-4-(4,5,6,7-tetrahydro-1-benzothiophen-4-ylamino)benzenecarbothioamide?
The canonical SMILES for 2,3-difluoro-4-(4,5,6,7-tetrahydro-1-benzothiophen-4-ylamino)benzenecarbothioamide is NC(=S)c1ccc(NC2CCCc3sccc32)c(F)c1F.
What is the InChIKey of 2,3-difluoro-4-(4,5,6,7-tetrahydro-1-benzothiophen-4-ylamino)benzenecarbothioamide?
The InChIKey is WTZVIWOWTQZASN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14F2N2S2/c16-13-9(15(18)20)4-5-11(14(13)17)19-10-2-1-3-12-8(10)6-7-21-12/h4-7,10,19H,1-3H2,(H2,18,20).
What are the key properties of 2,3-difluoro-4-(4,5,6,7-tetrahydro-1-benzothiophen-4-ylamino)benzenecarbothioamide?
2,3-difluoro-4-(4,5,6,7-tetrahydro-1-benzothiophen-4-ylamino)benzenecarbothioamide has a molecular weight of 324.42 g/mol, XLogP of 4.15, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-difluoro-4-(4,5,6,7-tetrahydro-1-benzothiophen-4-ylamino)benzenecarbothioamide is sourced from PubChem (CID 107934921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).