4-carbamothioyl-N-(1-methoxypropan-2-yl)-N-methylbenzamide

C13H18N2O2S — CID 54946736

IUPAC4-carbamothioyl-N-(1-methoxypropan-2-yl)-N-methylbenzamide
SMILESCOCC(C)N(C)C(=O)c1ccc(C(N)=S)cc1
InChIInChI=1S/C13H18N2O2S/c1-9(8-17-3)15(2)13(16)11-6-4-10(5-7-11)12(14)18/h4-7,9H,8H2,1-3H3,(H2,14,18)
InChIKeyQJGLLUXHUNSAJM-UHFFFAOYSA-N
MW266.37 g/mol
LogP1.43
Rot. Bonds5

About 4-carbamothioyl-N-(1-methoxypropan-2-yl)-N-methylbenzamide

4-carbamothioyl-N-(1-methoxypropan-2-yl)-N-methylbenzamide (PubChem CID 54946736) has the molecular formula C13H18N2O2S and a molecular weight of 266.37 g/mol. Its IUPAC name is 4-carbamothioyl-N-(1-methoxypropan-2-yl)-N-methylbenzamide.

Molecular Properties

Compound Name4-carbamothioyl-N-(1-methoxypropan-2-yl)-N-methylbenzamide
PubChem CID54946736
Molecular FormulaC13H18N2O2S
Molecular Weight266.37 g/mol
Exact Mass266.11
IUPAC Name4-carbamothioyl-N-(1-methoxypropan-2-yl)-N-methylbenzamide
SMILESCOCC(C)N(C)C(=O)c1ccc(C(N)=S)cc1
InChIInChI=1S/C13H18N2O2S/c1-9(8-17-3)15(2)13(16)11-6-4-10(5-7-11)12(14)18/h4-7,9H,8H2,1-3H3,(H2,14,18)
InChIKeyQJGLLUXHUNSAJM-UHFFFAOYSA-N
XLogP1.43
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.37
LogP ≤ 51.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-hydroxy-N-(1-methoxypropan-2-yl)-N-methylbenzamide
CID 61452521
5-carbamothioyl-N-(1-methoxypropan-2-yl)-N-methylpyridine-2-carboxamide
CID 63749552
3-amino-4-methoxy-N-(1-methoxypropan-2-yl)-N-methylbenzamide
CID 61109312
3-amino-4-fluoro-N-(1-methoxypropan-2-yl)-N-methylbenzamide
CID 61109693
4-[ethyl(1-methoxypropan-2-yl)amino]benzenecarbothioamide
CID 55008853
N-(4-amino-4-sulfanylidenebutan-2-yl)-4-(dimethylamino)-N-methylbenzamide
CID 63223051
6-hydrazinyl-N-(1-methoxypropan-2-yl)-N-methylpyridine-3-carboxamide
CID 62236454
4-carbamothioyl-N-methyl-N-(1-methylsulfanylbutan-2-yl)benzamide
CID 112659645
4-carbamothioyl-N-(2-hydroxypropyl)-N-methylbenzamide
CID 62336591
2,6-dichloro-N-(1-methoxypropan-2-yl)-N-methylpyridine-4-carboxamide
CID 60794728
4-carbamothioyl-N,N-bis(2-methylpropyl)benzamide
CID 61378658
4-hydrazinyl-N-(1-methoxypropan-2-yl)-N-methyl-3-(trifluoromethyl)benzamide
CID 62236816

Frequently Asked Questions

What is the IUPAC name of 4-carbamothioyl-N-(1-methoxypropan-2-yl)-N-methylbenzamide?
The IUPAC name of 4-carbamothioyl-N-(1-methoxypropan-2-yl)-N-methylbenzamide (CID 54946736) is 4-carbamothioyl-N-(1-methoxypropan-2-yl)-N-methylbenzamide.
What is the SMILES notation for 4-carbamothioyl-N-(1-methoxypropan-2-yl)-N-methylbenzamide?
The canonical SMILES for 4-carbamothioyl-N-(1-methoxypropan-2-yl)-N-methylbenzamide is COCC(C)N(C)C(=O)c1ccc(C(N)=S)cc1.
What is the InChIKey of 4-carbamothioyl-N-(1-methoxypropan-2-yl)-N-methylbenzamide?
The InChIKey is QJGLLUXHUNSAJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O2S/c1-9(8-17-3)15(2)13(16)11-6-4-10(5-7-11)12(14)18/h4-7,9H,8H2,1-3H3,(H2,14,18).
What are the key properties of 4-carbamothioyl-N-(1-methoxypropan-2-yl)-N-methylbenzamide?
4-carbamothioyl-N-(1-methoxypropan-2-yl)-N-methylbenzamide has a molecular weight of 266.37 g/mol, XLogP of 1.43, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-carbamothioyl-N-(1-methoxypropan-2-yl)-N-methylbenzamide is sourced from PubChem (CID 54946736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).