2-carbamothioyl-N-(2-chloro-5-methoxyphenyl)-2-methylbutanamide

C13H17ClN2O2S — CID 114292151

IUPAC2-carbamothioyl-N-(2-chloro-5-methoxyphenyl)-2-methylbutanamide
SMILESCCC(C)(C(=O)Nc1cc(OC)ccc1Cl)C(N)=S
InChIInChI=1S/C13H17ClN2O2S/c1-4-13(2,11(15)19)12(17)16-10-7-8(18-3)5-6-9(10)14/h5-7H,4H2,1-3H3,(H2,15,19)(H,16,17)
InChIKeyZFPYSBHMFKYLAA-UHFFFAOYSA-N
MW300.81 g/mol
LogP2.99
Rot. Bonds5

About 2-carbamothioyl-N-(2-chloro-5-methoxyphenyl)-2-methylbutanamide

2-carbamothioyl-N-(2-chloro-5-methoxyphenyl)-2-methylbutanamide (PubChem CID 114292151) has the molecular formula C13H17ClN2O2S and a molecular weight of 300.81 g/mol. Its IUPAC name is 2-carbamothioyl-N-(2-chloro-5-methoxyphenyl)-2-methylbutanamide.

Molecular Properties

Compound Name2-carbamothioyl-N-(2-chloro-5-methoxyphenyl)-2-methylbutanamide
PubChem CID114292151
Molecular FormulaC13H17ClN2O2S
Molecular Weight300.81 g/mol
Exact Mass300.07
IUPAC Name2-carbamothioyl-N-(2-chloro-5-methoxyphenyl)-2-methylbutanamide
SMILESCCC(C)(C(=O)Nc1cc(OC)ccc1Cl)C(N)=S
InChIInChI=1S/C13H17ClN2O2S/c1-4-13(2,11(15)19)12(17)16-10-7-8(18-3)5-6-9(10)14/h5-7H,4H2,1-3H3,(H2,15,19)(H,16,17)
InChIKeyZFPYSBHMFKYLAA-UHFFFAOYSA-N
XLogP2.99
TPSA64.35 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.81
LogP ≤ 52.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-amino-N-(2-chloro-5-methoxyphenyl)-2,2-dimethylbutanamide
CID 114285613
2-amino-N-(2-chloro-5-methoxyphenyl)-2-phenylpropanamide
CID 62489467
N-(2-chloro-5-methoxyphenyl)-2,2,3,3-tetrafluoropropanamide
CID 103733277
2-carbamothioyl-2-ethyl-N-(4-methoxy-2-methylphenyl)butanamide
CID 62872444
methyl 3-[(2-carbamothioyl-2-methylbutanoyl)amino]thiophene-2-carboxylate
CID 114291899
2-carbamothioyl-N-[2-(3-methoxyphenyl)ethyl]-2-methylbutanamide
CID 107854485
5-(2-chloro-5-methoxyanilino)pentanamide
CID 114281598
(2S)-2-amino-N-(2-chloro-5-methoxyphenyl)pentanamide
CID 107569473
2-carbamothioyl-2-methyl-N-(2,4,5-trifluorophenyl)butanamide
CID 114292239
1-(2-chloro-5-methoxyanilino)-2-methylbutan-2-ol
CID 114492958
1-(2-chloro-5-methoxyphenyl)-2-propylguanidine
CID 62379099
2-(aminomethyl)-N-(2-fluoro-5-methoxyphenyl)-2-methylbutanamide
CID 113270112

Frequently Asked Questions

What is the IUPAC name of 2-carbamothioyl-N-(2-chloro-5-methoxyphenyl)-2-methylbutanamide?
The IUPAC name of 2-carbamothioyl-N-(2-chloro-5-methoxyphenyl)-2-methylbutanamide (CID 114292151) is 2-carbamothioyl-N-(2-chloro-5-methoxyphenyl)-2-methylbutanamide.
What is the SMILES notation for 2-carbamothioyl-N-(2-chloro-5-methoxyphenyl)-2-methylbutanamide?
The canonical SMILES for 2-carbamothioyl-N-(2-chloro-5-methoxyphenyl)-2-methylbutanamide is CCC(C)(C(=O)Nc1cc(OC)ccc1Cl)C(N)=S.
What is the InChIKey of 2-carbamothioyl-N-(2-chloro-5-methoxyphenyl)-2-methylbutanamide?
The InChIKey is ZFPYSBHMFKYLAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClN2O2S/c1-4-13(2,11(15)19)12(17)16-10-7-8(18-3)5-6-9(10)14/h5-7H,4H2,1-3H3,(H2,15,19)(H,16,17).
What are the key properties of 2-carbamothioyl-N-(2-chloro-5-methoxyphenyl)-2-methylbutanamide?
2-carbamothioyl-N-(2-chloro-5-methoxyphenyl)-2-methylbutanamide has a molecular weight of 300.81 g/mol, XLogP of 2.99, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-carbamothioyl-N-(2-chloro-5-methoxyphenyl)-2-methylbutanamide is sourced from PubChem (CID 114292151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).