N-(4-carbamothioylphenyl)-N-methyl-1,1-dioxothiolane-3-carboxamide

C13H16N2O3S2 — CID 64905373

IUPACN-(4-carbamothioylphenyl)-N-methyl-1,1-dioxothiolane-3-carboxamide
SMILESCN(C(=O)C1CCS(=O)(=O)C1)c1ccc(C(N)=S)cc1
InChIInChI=1S/C13H16N2O3S2/c1-15(11-4-2-9(3-5-11)12(14)19)13(16)10-6-7-20(17,18)8-10/h2-5,10H,6-8H2,1H3,(H2,14,19)
InChIKeyLCJOKGAMJCWAIJ-UHFFFAOYSA-N
MW312.42 g/mol
LogP0.72
Rot. Bonds3

About N-(4-carbamothioylphenyl)-N-methyl-1,1-dioxothiolane-3-carboxamide

N-(4-carbamothioylphenyl)-N-methyl-1,1-dioxothiolane-3-carboxamide (PubChem CID 64905373) has the molecular formula C13H16N2O3S2 and a molecular weight of 312.42 g/mol. Its IUPAC name is N-(4-carbamothioylphenyl)-N-methyl-1,1-dioxothiolane-3-carboxamide.

Molecular Properties

Compound NameN-(4-carbamothioylphenyl)-N-methyl-1,1-dioxothiolane-3-carboxamide
PubChem CID64905373
Molecular FormulaC13H16N2O3S2
Molecular Weight312.42 g/mol
Exact Mass312.06
IUPAC NameN-(4-carbamothioylphenyl)-N-methyl-1,1-dioxothiolane-3-carboxamide
SMILESCN(C(=O)C1CCS(=O)(=O)C1)c1ccc(C(N)=S)cc1
InChIInChI=1S/C13H16N2O3S2/c1-15(11-4-2-9(3-5-11)12(14)19)13(16)10-6-7-20(17,18)8-10/h2-5,10H,6-8H2,1H3,(H2,14,19)
InChIKeyLCJOKGAMJCWAIJ-UHFFFAOYSA-N
XLogP0.72
TPSA80.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.42
LogP ≤ 50.72
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

N-(4-carbamothioylphenyl)-N-methylcyclohexanecarboxamide
CID 62971005
N-(4-carbamothioylphenyl)-N-methylcycloheptanecarboxamide
CID 62969973
N-(4-carbamothioylphenyl)-N-methylpyrrolidine-1-carboxamide
CID 79162223
N-(3-amino-3-sulfanylidenepropyl)-N-methyl-1,1-dioxothiolane-3-carboxamide
CID 64905780
N-(4-carbamothioylphenyl)-2-cyclohexyl-N-methylacetamide
CID 62970842
N-(4-carbamothioylphenyl)-4-fluoro-N-methylbenzamide
CID 62971873
4-[(1,1-dioxothiolan-3-yl)-methylamino]benzoic acid
CID 43648875
2-(N-(1,1-dioxothiolane-3-carbonyl)-4-methylanilino)acetic acid
CID 60830600
4-[(1,1-dioxothiolan-3-yl)-methylamino]-3,5-difluorobenzenecarbothioamide
CID 81286738
3-[[(1,1-dioxothiolan-3-yl)-methylamino]methyl]-4-fluorobenzenecarbothioamide
CID 43648747
5-[(1,1-dioxothiolan-3-yl)-methylamino]pyridine-2-carbothioamide
CID 115488276
N-(4-carbamothioylphenyl)-4-chloro-N-methylbenzamide
CID 62969966

Frequently Asked Questions

What is the IUPAC name of N-(4-carbamothioylphenyl)-N-methyl-1,1-dioxothiolane-3-carboxamide?
The IUPAC name of N-(4-carbamothioylphenyl)-N-methyl-1,1-dioxothiolane-3-carboxamide (CID 64905373) is N-(4-carbamothioylphenyl)-N-methyl-1,1-dioxothiolane-3-carboxamide.
What is the SMILES notation for N-(4-carbamothioylphenyl)-N-methyl-1,1-dioxothiolane-3-carboxamide?
The canonical SMILES for N-(4-carbamothioylphenyl)-N-methyl-1,1-dioxothiolane-3-carboxamide is CN(C(=O)C1CCS(=O)(=O)C1)c1ccc(C(N)=S)cc1.
What is the InChIKey of N-(4-carbamothioylphenyl)-N-methyl-1,1-dioxothiolane-3-carboxamide?
The InChIKey is LCJOKGAMJCWAIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O3S2/c1-15(11-4-2-9(3-5-11)12(14)19)13(16)10-6-7-20(17,18)8-10/h2-5,10H,6-8H2,1H3,(H2,14,19).
What are the key properties of N-(4-carbamothioylphenyl)-N-methyl-1,1-dioxothiolane-3-carboxamide?
N-(4-carbamothioylphenyl)-N-methyl-1,1-dioxothiolane-3-carboxamide has a molecular weight of 312.42 g/mol, XLogP of 0.72, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-carbamothioylphenyl)-N-methyl-1,1-dioxothiolane-3-carboxamide is sourced from PubChem (CID 64905373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).