(3,4-difluoroanilino)methanethiol

C7H7F2NS — CID 115227598

IUPAC(3,4-difluoroanilino)methanethiol
SMILESFc1ccc(NCS)cc1F
InChIInChI=1S/C7H7F2NS/c8-6-2-1-5(10-4-11)3-7(6)9/h1-3,10-11H,4H2
InChIKeyFBJSJCGHIXIBNK-UHFFFAOYSA-N
MW175.20 g/mol
LogP2.26
Rot. Bonds2

About (3,4-difluoroanilino)methanethiol

(3,4-difluoroanilino)methanethiol (PubChem CID 115227598) has the molecular formula C7H7F2NS and a molecular weight of 175.20 g/mol. Its IUPAC name is (3,4-difluoroanilino)methanethiol.

Molecular Properties

Compound Name(3,4-difluoroanilino)methanethiol
PubChem CID115227598
Molecular FormulaC7H7F2NS
Molecular Weight175.20 g/mol
Exact Mass175.03
IUPAC Name(3,4-difluoroanilino)methanethiol
SMILESFc1ccc(NCS)cc1F
InChIInChI=1S/C7H7F2NS/c8-6-2-1-5(10-4-11)3-7(6)9/h1-3,10-11H,4H2
InChIKeyFBJSJCGHIXIBNK-UHFFFAOYSA-N
XLogP2.26
TPSA12.03 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500175.20
LogP ≤ 52.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

N-(cyclopentylmethyl)-3,4-difluoroaniline
CID 61344637
N'-(3,4-difluorophenyl)butane-1,4-diamine
CID 83953114
N-benzyl-3,4-difluoroaniline
CID 21321396
3,4-difluoro-N-(2-methoxyethyl)aniline
CID 28579883
N'-tert-butyl-N-(3,4-difluorophenyl)ethane-1,2-diamine
CID 107444543
N'-(3,4-difluorophenyl)-2-propan-2-ylpropane-1,3-diamine
CID 107441027
3,4-difluoro-N-(4-methylpentyl)aniline
CID 83155387
3-N-(3,4-difluorophenyl)propane-1,2,3-triamine
CID 115119376
1-chloro-3-(3,4-difluoroanilino)propan-2-one
CID 102052828
3,4-difluoro-N-methylaniline;ethane
CID 143398651
3,4-difluoro-N-(1H-pyrrol-3-ylmethyl)aniline
CID 66410010
methyl 3-(3,4-difluoroanilino)propanoate
CID 43365403

Frequently Asked Questions

What is the IUPAC name of (3,4-difluoroanilino)methanethiol?
The IUPAC name of (3,4-difluoroanilino)methanethiol (CID 115227598) is (3,4-difluoroanilino)methanethiol.
What is the SMILES notation for (3,4-difluoroanilino)methanethiol?
The canonical SMILES for (3,4-difluoroanilino)methanethiol is Fc1ccc(NCS)cc1F.
What is the InChIKey of (3,4-difluoroanilino)methanethiol?
The InChIKey is FBJSJCGHIXIBNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7F2NS/c8-6-2-1-5(10-4-11)3-7(6)9/h1-3,10-11H,4H2.
What are the key properties of (3,4-difluoroanilino)methanethiol?
(3,4-difluoroanilino)methanethiol has a molecular weight of 175.20 g/mol, XLogP of 2.26, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3,4-difluoroanilino)methanethiol is sourced from PubChem (CID 115227598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).