4-carbamothioyl-N-[(1,1-dioxothiolan-2-yl)methyl]benzamide

C13H16N2O3S2 — CID 81038480

IUPAC4-carbamothioyl-N-[(1,1-dioxothiolan-2-yl)methyl]benzamide
SMILESNC(=S)c1ccc(C(=O)NCC2CCCS2(=O)=O)cc1
InChIInChI=1S/C13H16N2O3S2/c14-12(19)9-3-5-10(6-4-9)13(16)15-8-11-2-1-7-20(11,17)18/h3-6,11H,1-2,7-8H2,(H2,14,19)(H,15,16)
InChIKeyCOKHBFQTCNJSOQ-UHFFFAOYSA-N
MW312.42 g/mol
LogP0.63
Rot. Bonds4

About 4-carbamothioyl-N-[(1,1-dioxothiolan-2-yl)methyl]benzamide

4-carbamothioyl-N-[(1,1-dioxothiolan-2-yl)methyl]benzamide (PubChem CID 81038480) has the molecular formula C13H16N2O3S2 and a molecular weight of 312.42 g/mol. Its IUPAC name is 4-carbamothioyl-N-[(1,1-dioxothiolan-2-yl)methyl]benzamide.

Molecular Properties

Compound Name4-carbamothioyl-N-[(1,1-dioxothiolan-2-yl)methyl]benzamide
PubChem CID81038480
Molecular FormulaC13H16N2O3S2
Molecular Weight312.42 g/mol
Exact Mass312.06
IUPAC Name4-carbamothioyl-N-[(1,1-dioxothiolan-2-yl)methyl]benzamide
SMILESNC(=S)c1ccc(C(=O)NCC2CCCS2(=O)=O)cc1
InChIInChI=1S/C13H16N2O3S2/c14-12(19)9-3-5-10(6-4-9)13(16)15-8-11-2-1-7-20(11,17)18/h3-6,11H,1-2,7-8H2,(H2,14,19)(H,15,16)
InChIKeyCOKHBFQTCNJSOQ-UHFFFAOYSA-N
XLogP0.63
TPSA89.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.42
LogP ≤ 50.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-amino-4-bromo-N-[(1,1-dioxothiolan-2-yl)methyl]benzamide
CID 81041972
4-carbamothioyl-N-(cyclopropylmethyl)benzamide
CID 24690503
3-chloro-N-[(1,1-dioxothiolan-2-yl)methyl]-4-hydroxybenzamide
CID 81040556
2-amino-N-[(1,1-dioxothiolan-2-yl)methyl]pyridine-4-carboxamide
CID 81039827
3-bromo-N-[(1,1-dioxothiolan-2-yl)methyl]benzamide
CID 81039516
5-[(1,1-dioxothiolan-2-yl)methylcarbamoyl]thiophene-2-carboxylic acid
CID 81039815
N-[(1,1-dioxothiolan-2-yl)methyl]-5-[(E)-N'-hydroxycarbamimidoyl]pyridine-2-carboxamide
CID 81042571
4-chloro-N-[(1,1-dioxothiolan-2-yl)methyl]-3-nitrobenzamide
CID 81042706
3-bromo-5-chloro-N-[(1,1-dioxothiolan-2-yl)methyl]benzamide
CID 103827085
5-amino-N-[(1,1-dioxothiolan-2-yl)methyl]pyridine-2-carboxamide
CID 81316604
1-carbamothioyl-N-[(1,1-dioxothiolan-2-yl)methyl]cyclopentane-1-carboxamide
CID 81038821
N-[(1,1-dioxothiolan-2-yl)methyl]-2-hydroxy-3-methylbenzamide
CID 81040165

Frequently Asked Questions

What is the IUPAC name of 4-carbamothioyl-N-[(1,1-dioxothiolan-2-yl)methyl]benzamide?
The IUPAC name of 4-carbamothioyl-N-[(1,1-dioxothiolan-2-yl)methyl]benzamide (CID 81038480) is 4-carbamothioyl-N-[(1,1-dioxothiolan-2-yl)methyl]benzamide.
What is the SMILES notation for 4-carbamothioyl-N-[(1,1-dioxothiolan-2-yl)methyl]benzamide?
The canonical SMILES for 4-carbamothioyl-N-[(1,1-dioxothiolan-2-yl)methyl]benzamide is NC(=S)c1ccc(C(=O)NCC2CCCS2(=O)=O)cc1.
What is the InChIKey of 4-carbamothioyl-N-[(1,1-dioxothiolan-2-yl)methyl]benzamide?
The InChIKey is COKHBFQTCNJSOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O3S2/c14-12(19)9-3-5-10(6-4-9)13(16)15-8-11-2-1-7-20(11,17)18/h3-6,11H,1-2,7-8H2,(H2,14,19)(H,15,16).
What are the key properties of 4-carbamothioyl-N-[(1,1-dioxothiolan-2-yl)methyl]benzamide?
4-carbamothioyl-N-[(1,1-dioxothiolan-2-yl)methyl]benzamide has a molecular weight of 312.42 g/mol, XLogP of 0.63, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-carbamothioyl-N-[(1,1-dioxothiolan-2-yl)methyl]benzamide is sourced from PubChem (CID 81038480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).