4-methoxy-N-[[(3S)-2-oxothiolan-3-yl]carbamothioyl]benzamide

C13H14N2O3S2 — CID 887137

IUPAC4-methoxy-N-[[(3S)-2-oxothiolan-3-yl]carbamothioyl]benzamide
SMILESCOc1ccc(C(=O)NC(=S)N[C@H]2CCSC2=O)cc1
InChIInChI=1S/C13H14N2O3S2/c1-18-9-4-2-8(3-5-9)11(16)15-13(19)14-10-6-7-20-12(10)17/h2-5,10H,6-7H2,1H3,(H2,14,15,16,19)/t10-/m0/s1
InChIKeyHXXOSNOXVZHPQT-JTQLQIEISA-N
MW310.40 g/mol
LogP1.33
Rot. Bonds3

About 4-methoxy-N-[[(3S)-2-oxothiolan-3-yl]carbamothioyl]benzamide

4-methoxy-N-[[(3S)-2-oxothiolan-3-yl]carbamothioyl]benzamide (PubChem CID 887137) has the molecular formula C13H14N2O3S2 and a molecular weight of 310.40 g/mol. Its IUPAC name is 4-methoxy-N-[[(3S)-2-oxothiolan-3-yl]carbamothioyl]benzamide.

Molecular Properties

Compound Name4-methoxy-N-[[(3S)-2-oxothiolan-3-yl]carbamothioyl]benzamide
PubChem CID887137
Molecular FormulaC13H14N2O3S2
Molecular Weight310.40 g/mol
Exact Mass310.04
IUPAC Name4-methoxy-N-[[(3S)-2-oxothiolan-3-yl]carbamothioyl]benzamide
SMILESCOc1ccc(C(=O)NC(=S)N[C@H]2CCSC2=O)cc1
InChIInChI=1S/C13H14N2O3S2/c1-18-9-4-2-8(3-5-9)11(16)15-13(19)14-10-6-7-20-12(10)17/h2-5,10H,6-7H2,1H3,(H2,14,15,16,19)/t10-/m0/s1
InChIKeyHXXOSNOXVZHPQT-JTQLQIEISA-N
XLogP1.33
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.40
LogP ≤ 51.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 4-methoxy-N-[[(3S)-2-oxothiolan-3-yl]carbamothioyl]benzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-fluoro-N-[[(3R)-2-oxothiolan-3-yl]carbamothioyl]benzamide
CID 886336
[4-[[(3R)-2-oxothiolan-3-yl]carbamoyl]phenyl] acetate
CID 807808
N-[[(3R)-2-oxothiolan-3-yl]carbamothioyl]furan-2-carboxamide
CID 702120
4-methoxy-N-[[4-(2-methylpropanoylamino)phenyl]carbamothioyl]benzamide
CID 1295042
N-(tert-butylcarbamothioyl)-4-methoxybenzamide
CID 920636
N-carbamothioyl-4-methoxybenzamide
CID 14007083
4-methoxy-N-[[(2S)-oxolan-2-yl]methylcarbamothioyl]benzamide
CID 806255
2-[1-[4-(4-methoxyphenyl)-4-oxobutanoyl]piperidin-4-yl]-N-(2-oxothiolan-3-yl)-1,3-thiazole-4-carboxamide
CID 3872297
N-(4-chlorocyclohexyl)-4-methoxybenzamide
CID 114297313
N-[[3-(cyclopropanecarbonylamino)-2-methylphenyl]carbamothioyl]-4-methoxybenzamide
CID 46761550
N-(cyclopentylcarbamothioyl)-4-(2-methoxyethoxy)benzamide
CID 17353863
N-(cyclohexylcarbamothioyl)-4-(2-methylpropoxy)benzamide
CID 4937464

Frequently Asked Questions

What is the IUPAC name of 4-methoxy-N-[[(3S)-2-oxothiolan-3-yl]carbamothioyl]benzamide?
The IUPAC name of 4-methoxy-N-[[(3S)-2-oxothiolan-3-yl]carbamothioyl]benzamide (CID 887137) is 4-methoxy-N-[[(3S)-2-oxothiolan-3-yl]carbamothioyl]benzamide.
What is the SMILES notation for 4-methoxy-N-[[(3S)-2-oxothiolan-3-yl]carbamothioyl]benzamide?
The canonical SMILES for 4-methoxy-N-[[(3S)-2-oxothiolan-3-yl]carbamothioyl]benzamide is COc1ccc(C(=O)NC(=S)N[C@H]2CCSC2=O)cc1.
What is the InChIKey of 4-methoxy-N-[[(3S)-2-oxothiolan-3-yl]carbamothioyl]benzamide?
The InChIKey is HXXOSNOXVZHPQT-JTQLQIEISA-N. The full InChI is InChI=1S/C13H14N2O3S2/c1-18-9-4-2-8(3-5-9)11(16)15-13(19)14-10-6-7-20-12(10)17/h2-5,10H,6-7H2,1H3,(H2,14,15,16,19)/t10-/m0/s1.
What are the key properties of 4-methoxy-N-[[(3S)-2-oxothiolan-3-yl]carbamothioyl]benzamide?
4-methoxy-N-[[(3S)-2-oxothiolan-3-yl]carbamothioyl]benzamide has a molecular weight of 310.40 g/mol, XLogP of 1.33, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-N-[[(3S)-2-oxothiolan-3-yl]carbamothioyl]benzamide is sourced from PubChem (CID 887137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).