4-[(4,5-dimethylthiophen-2-yl)methylamino]-3,5-difluorobenzenecarbothioamide

C14H14F2N2S2 — CID 81286853

IUPAC4-[(4,5-dimethylthiophen-2-yl)methylamino]-3,5-difluorobenzenecarbothioamide
SMILESCc1cc(CNc2c(F)cc(C(N)=S)cc2F)sc1C
InChIInChI=1S/C14H14F2N2S2/c1-7-3-10(20-8(7)2)6-18-13-11(15)4-9(14(17)19)5-12(13)16/h3-5,18H,6H2,1-2H3,(H2,17,19)
InChIKeyNFEVJZLAXLSOBC-UHFFFAOYSA-N
MW312.41 g/mol
LogP3.89
Rot. Bonds4

About 4-[(4,5-dimethylthiophen-2-yl)methylamino]-3,5-difluorobenzenecarbothioamide

4-[(4,5-dimethylthiophen-2-yl)methylamino]-3,5-difluorobenzenecarbothioamide (PubChem CID 81286853) has the molecular formula C14H14F2N2S2 and a molecular weight of 312.41 g/mol. Its IUPAC name is 4-[(4,5-dimethylthiophen-2-yl)methylamino]-3,5-difluorobenzenecarbothioamide.

Molecular Properties

Compound Name4-[(4,5-dimethylthiophen-2-yl)methylamino]-3,5-difluorobenzenecarbothioamide
PubChem CID81286853
Molecular FormulaC14H14F2N2S2
Molecular Weight312.41 g/mol
Exact Mass312.06
IUPAC Name4-[(4,5-dimethylthiophen-2-yl)methylamino]-3,5-difluorobenzenecarbothioamide
SMILESCc1cc(CNc2c(F)cc(C(N)=S)cc2F)sc1C
InChIInChI=1S/C14H14F2N2S2/c1-7-3-10(20-8(7)2)6-18-13-11(15)4-9(14(17)19)5-12(13)16/h3-5,18H,6H2,1-2H3,(H2,17,19)
InChIKeyNFEVJZLAXLSOBC-UHFFFAOYSA-N
XLogP3.89
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.41
LogP ≤ 53.89
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-chloro-2-[(4,5-dimethylthiophen-2-yl)methylamino]benzenecarbothioamide
CID 65243824
1-N-[(4,5-dimethylthiophen-2-yl)methyl]-2-fluorobenzene-1,4-diamine
CID 65246274
3,5-difluoro-4-[(4-methyl-1,2,4-triazol-3-yl)methylamino]benzenecarbothioamide
CID 81286272
4-[(2-ethylphenyl)methylamino]-3,5-difluorobenzenecarbothioamide
CID 81286027
5-[(4,5-dimethylthiophen-2-yl)methylamino]pyridine-2-carbothioamide
CID 113320967
N-[(4,5-dimethylthiophen-2-yl)methyl]-4,6-dimethylpyrimidin-2-amine
CID 65245675
3,5-difluoro-4-[(3-methoxyphenyl)methylamino]benzenecarbothioamide
CID 81285851
2-[(4,5-dimethylthiophen-2-yl)methylamino]-6-fluorobenzoic acid
CID 79511756
2-N-[(4,5-dimethylthiophen-2-yl)methyl]-4-ethoxy-5-fluorobenzene-1,2-diamine
CID 65246084
3-N-[(4,5-dimethylthiophen-2-yl)methyl]-4-methylbenzene-1,3-diamine
CID 65246174
2-N-[(4,5-dimethylthiophen-2-yl)methyl]benzene-1,2-diamine
CID 65246171
N-[(4-bromo-5-methylthiophen-2-yl)methyl]-2,3,5,6-tetrafluoroaniline
CID 107643706

Frequently Asked Questions

What is the IUPAC name of 4-[(4,5-dimethylthiophen-2-yl)methylamino]-3,5-difluorobenzenecarbothioamide?
The IUPAC name of 4-[(4,5-dimethylthiophen-2-yl)methylamino]-3,5-difluorobenzenecarbothioamide (CID 81286853) is 4-[(4,5-dimethylthiophen-2-yl)methylamino]-3,5-difluorobenzenecarbothioamide.
What is the SMILES notation for 4-[(4,5-dimethylthiophen-2-yl)methylamino]-3,5-difluorobenzenecarbothioamide?
The canonical SMILES for 4-[(4,5-dimethylthiophen-2-yl)methylamino]-3,5-difluorobenzenecarbothioamide is Cc1cc(CNc2c(F)cc(C(N)=S)cc2F)sc1C.
What is the InChIKey of 4-[(4,5-dimethylthiophen-2-yl)methylamino]-3,5-difluorobenzenecarbothioamide?
The InChIKey is NFEVJZLAXLSOBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14F2N2S2/c1-7-3-10(20-8(7)2)6-18-13-11(15)4-9(14(17)19)5-12(13)16/h3-5,18H,6H2,1-2H3,(H2,17,19).
What are the key properties of 4-[(4,5-dimethylthiophen-2-yl)methylamino]-3,5-difluorobenzenecarbothioamide?
4-[(4,5-dimethylthiophen-2-yl)methylamino]-3,5-difluorobenzenecarbothioamide has a molecular weight of 312.41 g/mol, XLogP of 3.89, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4,5-dimethylthiophen-2-yl)methylamino]-3,5-difluorobenzenecarbothioamide is sourced from PubChem (CID 81286853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).