2-[(2,4-difluorophenyl)methylamino]-5-methylbenzenecarbothioamide

C15H14F2N2S — CID 107928886

IUPAC2-[(2,4-difluorophenyl)methylamino]-5-methylbenzenecarbothioamide
SMILESCc1ccc(NCc2ccc(F)cc2F)c(C(N)=S)c1
InChIInChI=1S/C15H14F2N2S/c1-9-2-5-14(12(6-9)15(18)20)19-8-10-3-4-11(16)7-13(10)17/h2-7,19H,8H2,1H3,(H2,18,20)
InChIKeyMUVCVFDNZIJTDN-UHFFFAOYSA-N
MW292.35 g/mol
LogP3.52
Rot. Bonds4

About 2-[(2,4-difluorophenyl)methylamino]-5-methylbenzenecarbothioamide

2-[(2,4-difluorophenyl)methylamino]-5-methylbenzenecarbothioamide (PubChem CID 107928886) has the molecular formula C15H14F2N2S and a molecular weight of 292.35 g/mol. Its IUPAC name is 2-[(2,4-difluorophenyl)methylamino]-5-methylbenzenecarbothioamide.

Molecular Properties

Compound Name2-[(2,4-difluorophenyl)methylamino]-5-methylbenzenecarbothioamide
PubChem CID107928886
Molecular FormulaC15H14F2N2S
Molecular Weight292.35 g/mol
Exact Mass292.08
IUPAC Name2-[(2,4-difluorophenyl)methylamino]-5-methylbenzenecarbothioamide
SMILESCc1ccc(NCc2ccc(F)cc2F)c(C(N)=S)c1
InChIInChI=1S/C15H14F2N2S/c1-9-2-5-14(12(6-9)15(18)20)19-8-10-3-4-11(16)7-13(10)17/h2-7,19H,8H2,1H3,(H2,18,20)
InChIKeyMUVCVFDNZIJTDN-UHFFFAOYSA-N
XLogP3.52
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.35
LogP ≤ 53.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-(ethylamino)-5-methylbenzenecarbothioamide
CID 107928326
2-(2,2-dimethylpropylamino)-5-methylbenzenecarbothioamide
CID 107928610
N-(2-carbamothioyl-4-fluorophenyl)-2-fluoro-4-methylbenzamide
CID 82683459
5-methyl-2-[(6-methyl-2-pyridinyl)methylamino]benzenecarbothioamide
CID 107928888
3-[(2,4-difluorophenyl)methylamino]-5,6-dimethylpyridazine-4-carbothioamide
CID 62229802
5-chloro-2-[(2-fluorophenyl)methylamino]benzenecarbothioamide
CID 62494181
3-[(2,4-difluorophenyl)methylamino]-5-fluoro-4-methylbenzamide
CID 43735711
2-(4-bromo-2,5-difluoroanilino)-5-methylbenzenecarbothioamide
CID 107929400
(2,4-difluorophenyl)methylthiourea;hydrochloride
CID 87521044
2-[(2-chloro-4-methylanilino)methyl]-5-fluoro-N'-hydroxybenzenecarboximidamide
CID 77028556
5-fluoro-2-[(3-methyl-1,2-oxazol-5-yl)methylamino]benzenecarbothioamide
CID 55234103
2-[(2,5-dimethylanilino)methyl]-5-fluoro-N'-hydroxybenzenecarboximidamide
CID 77027108

Frequently Asked Questions

What is the IUPAC name of 2-[(2,4-difluorophenyl)methylamino]-5-methylbenzenecarbothioamide?
The IUPAC name of 2-[(2,4-difluorophenyl)methylamino]-5-methylbenzenecarbothioamide (CID 107928886) is 2-[(2,4-difluorophenyl)methylamino]-5-methylbenzenecarbothioamide.
What is the SMILES notation for 2-[(2,4-difluorophenyl)methylamino]-5-methylbenzenecarbothioamide?
The canonical SMILES for 2-[(2,4-difluorophenyl)methylamino]-5-methylbenzenecarbothioamide is Cc1ccc(NCc2ccc(F)cc2F)c(C(N)=S)c1.
What is the InChIKey of 2-[(2,4-difluorophenyl)methylamino]-5-methylbenzenecarbothioamide?
The InChIKey is MUVCVFDNZIJTDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14F2N2S/c1-9-2-5-14(12(6-9)15(18)20)19-8-10-3-4-11(16)7-13(10)17/h2-7,19H,8H2,1H3,(H2,18,20).
What are the key properties of 2-[(2,4-difluorophenyl)methylamino]-5-methylbenzenecarbothioamide?
2-[(2,4-difluorophenyl)methylamino]-5-methylbenzenecarbothioamide has a molecular weight of 292.35 g/mol, XLogP of 3.52, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,4-difluorophenyl)methylamino]-5-methylbenzenecarbothioamide is sourced from PubChem (CID 107928886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).