4-[(1,1-dioxothiolan-3-yl)-methylamino]-3,5-difluorobenzenecarbothioamide

C12H14F2N2O2S2 — CID 81286738

IUPAC4-[(1,1-dioxothiolan-3-yl)-methylamino]-3,5-difluorobenzenecarbothioamide
SMILESCN(c1c(F)cc(C(N)=S)cc1F)C1CCS(=O)(=O)C1
InChIInChI=1S/C12H14F2N2O2S2/c1-16(8-2-3-20(17,18)6-8)11-9(13)4-7(12(15)19)5-10(11)14/h4-5,8H,2-3,6H2,1H3,(H2,15,19)
InChIKeyCWVRWWDTNDTSFE-UHFFFAOYSA-N
MW320.39 g/mol
LogP1.22
Rot. Bonds3

About 4-[(1,1-dioxothiolan-3-yl)-methylamino]-3,5-difluorobenzenecarbothioamide

4-[(1,1-dioxothiolan-3-yl)-methylamino]-3,5-difluorobenzenecarbothioamide (PubChem CID 81286738) has the molecular formula C12H14F2N2O2S2 and a molecular weight of 320.39 g/mol. Its IUPAC name is 4-[(1,1-dioxothiolan-3-yl)-methylamino]-3,5-difluorobenzenecarbothioamide.

Molecular Properties

Compound Name4-[(1,1-dioxothiolan-3-yl)-methylamino]-3,5-difluorobenzenecarbothioamide
PubChem CID81286738
Molecular FormulaC12H14F2N2O2S2
Molecular Weight320.39 g/mol
Exact Mass320.05
IUPAC Name4-[(1,1-dioxothiolan-3-yl)-methylamino]-3,5-difluorobenzenecarbothioamide
SMILESCN(c1c(F)cc(C(N)=S)cc1F)C1CCS(=O)(=O)C1
InChIInChI=1S/C12H14F2N2O2S2/c1-16(8-2-3-20(17,18)6-8)11-9(13)4-7(12(15)19)5-10(11)14/h4-5,8H,2-3,6H2,1H3,(H2,15,19)
InChIKeyCWVRWWDTNDTSFE-UHFFFAOYSA-N
XLogP1.22
TPSA63.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.39
LogP ≤ 51.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[[(1,1-dioxothiolan-3-yl)-methylamino]methyl]-4-fluorobenzenecarbothioamide
CID 43648747
5-[(1,1-dioxothiolan-3-yl)-methylamino]pyridine-2-carbothioamide
CID 115488276
2-[(1,1-dioxothiolan-3-yl)-methylamino]-5-methylbenzenecarbothioamide
CID 107928586
2-[(1,1-dioxothiolan-3-yl)-methylamino]-6-methylpyrimidine-4-carbothioamide
CID 107546694
3-[[(1,1-dioxothiolan-3-yl)-methylamino]methyl]benzenecarbothioamide
CID 43648754
4-[1-cyclopropylethyl(methyl)amino]-3,5-difluorobenzenecarbothioamide
CID 81286737
3-[(1,1-dioxothiolan-3-yl)-methylamino]-5,6-dimethylpyridazine-4-carbothioamide
CID 61098646
4-bromo-2-N-(1,1-dioxothiolan-3-yl)-5-fluoro-2-N-methylbenzene-1,2-diamine
CID 116735561
1-[2-[(1,1-dioxothiolan-3-yl)-methylamino]-5-fluorophenyl]ethanone
CID 43424232
N-[4-(2-aminopropyl)-2-fluorophenyl]-N-methyl-1,1-dioxothiolan-3-amine
CID 63794309
N-[6-[(1,1-dioxothiolan-3-yl)-methylamino]pyridazin-3-yl]-3,4-difluorobenzamide
CID 113043023
N-[4-[(1S)-1-aminoethyl]-2-fluorophenyl]-N-methyl-1,1-dioxothiolan-3-amine
CID 78935007

Frequently Asked Questions

What is the IUPAC name of 4-[(1,1-dioxothiolan-3-yl)-methylamino]-3,5-difluorobenzenecarbothioamide?
The IUPAC name of 4-[(1,1-dioxothiolan-3-yl)-methylamino]-3,5-difluorobenzenecarbothioamide (CID 81286738) is 4-[(1,1-dioxothiolan-3-yl)-methylamino]-3,5-difluorobenzenecarbothioamide.
What is the SMILES notation for 4-[(1,1-dioxothiolan-3-yl)-methylamino]-3,5-difluorobenzenecarbothioamide?
The canonical SMILES for 4-[(1,1-dioxothiolan-3-yl)-methylamino]-3,5-difluorobenzenecarbothioamide is CN(c1c(F)cc(C(N)=S)cc1F)C1CCS(=O)(=O)C1.
What is the InChIKey of 4-[(1,1-dioxothiolan-3-yl)-methylamino]-3,5-difluorobenzenecarbothioamide?
The InChIKey is CWVRWWDTNDTSFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14F2N2O2S2/c1-16(8-2-3-20(17,18)6-8)11-9(13)4-7(12(15)19)5-10(11)14/h4-5,8H,2-3,6H2,1H3,(H2,15,19).
What are the key properties of 4-[(1,1-dioxothiolan-3-yl)-methylamino]-3,5-difluorobenzenecarbothioamide?
4-[(1,1-dioxothiolan-3-yl)-methylamino]-3,5-difluorobenzenecarbothioamide has a molecular weight of 320.39 g/mol, XLogP of 1.22, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1,1-dioxothiolan-3-yl)-methylamino]-3,5-difluorobenzenecarbothioamide is sourced from PubChem (CID 81286738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).