N-[[2-[(2S)-butan-2-yl]phenyl]carbamothioyl]-4-chlorobenzamide

C18H19ClN2OS — CID 959760

IUPACN-[[2-[(2S)-butan-2-yl]phenyl]carbamothioyl]-4-chlorobenzamide
SMILESCC[C@H](C)c1ccccc1NC(=S)NC(=O)c1ccc(Cl)cc1
InChIInChI=1S/C18H19ClN2OS/c1-3-12(2)15-6-4-5-7-16(15)20-18(23)21-17(22)13-8-10-14(19)11-9-13/h4-12H,3H2,1-2H3,(H2,20,21,22,23)/t12-/m0/s1
InChIKeyUVOFBTMRAJJQAF-LBPRGKRZSA-N
MW346.88 g/mol
LogP4.98
Rot. Bonds4

About N-[[2-[(2S)-butan-2-yl]phenyl]carbamothioyl]-4-chlorobenzamide

N-[[2-[(2S)-butan-2-yl]phenyl]carbamothioyl]-4-chlorobenzamide (PubChem CID 959760) has the molecular formula C18H19ClN2OS and a molecular weight of 346.88 g/mol. Its IUPAC name is N-[[2-[(2S)-butan-2-yl]phenyl]carbamothioyl]-4-chlorobenzamide.

Molecular Properties

Compound NameN-[[2-[(2S)-butan-2-yl]phenyl]carbamothioyl]-4-chlorobenzamide
PubChem CID959760
Molecular FormulaC18H19ClN2OS
Molecular Weight346.88 g/mol
Exact Mass346.09
IUPAC NameN-[[2-[(2S)-butan-2-yl]phenyl]carbamothioyl]-4-chlorobenzamide
SMILESCC[C@H](C)c1ccccc1NC(=S)NC(=O)c1ccc(Cl)cc1
InChIInChI=1S/C18H19ClN2OS/c1-3-12(2)15-6-4-5-7-16(15)20-18(23)21-17(22)13-8-10-14(19)11-9-13/h4-12H,3H2,1-2H3,(H2,20,21,22,23)/t12-/m0/s1
InChIKeyUVOFBTMRAJJQAF-LBPRGKRZSA-N
XLogP4.98
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.88
LogP ≤ 54.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-[[2-[(2R)-butan-2-yl]phenyl]carbamothioyl]-3,5-dimethylbenzamide
CID 918771
N-[(2-butan-2-ylphenyl)carbamothioyl]-5-(4-chlorophenyl)furan-2-carboxamide
CID 3850083
1-[2-[(2S)-butan-2-yl]phenyl]-3-(4-chlorophenyl)thiourea
CID 40636973
1-[2-[(2R)-butan-2-yl]phenyl]-3-(4-chlorophenyl)thiourea
CID 40636964
N-[(2-butan-2-ylphenyl)carbamothioyl]acetamide
CID 2937950
N-[[2-[(2S)-butan-2-yl]phenyl]carbamothioyl]-2-methylpropanamide
CID 823948
N-[[2-[(2R)-butan-2-yl]phenyl]carbamothioyl]-2,6-dimethoxybenzamide
CID 40654739
[(2R)-1-[2-[(2S)-butan-2-yl]anilino]-1-oxopropan-2-yl] 4-chlorobenzoate
CID 7797305
[(2R)-1-[2-[(2R)-butan-2-yl]anilino]-1-oxopropan-2-yl] 4-chlorobenzoate
CID 7797302
N-[[2-[(2R)-butan-2-yl]phenyl]carbamothioyl]-2-methoxybenzamide
CID 959869
N-[[2-[(2S)-butan-2-yl]phenyl]carbamothioyl]butanamide
CID 890021
N-[2-[(2R)-butan-2-yl]phenyl]benzamide
CID 849169

Frequently Asked Questions

What is the IUPAC name of N-[[2-[(2S)-butan-2-yl]phenyl]carbamothioyl]-4-chlorobenzamide?
The IUPAC name of N-[[2-[(2S)-butan-2-yl]phenyl]carbamothioyl]-4-chlorobenzamide (CID 959760) is N-[[2-[(2S)-butan-2-yl]phenyl]carbamothioyl]-4-chlorobenzamide.
What is the SMILES notation for N-[[2-[(2S)-butan-2-yl]phenyl]carbamothioyl]-4-chlorobenzamide?
The canonical SMILES for N-[[2-[(2S)-butan-2-yl]phenyl]carbamothioyl]-4-chlorobenzamide is CC[C@H](C)c1ccccc1NC(=S)NC(=O)c1ccc(Cl)cc1.
What is the InChIKey of N-[[2-[(2S)-butan-2-yl]phenyl]carbamothioyl]-4-chlorobenzamide?
The InChIKey is UVOFBTMRAJJQAF-LBPRGKRZSA-N. The full InChI is InChI=1S/C18H19ClN2OS/c1-3-12(2)15-6-4-5-7-16(15)20-18(23)21-17(22)13-8-10-14(19)11-9-13/h4-12H,3H2,1-2H3,(H2,20,21,22,23)/t12-/m0/s1.
What are the key properties of N-[[2-[(2S)-butan-2-yl]phenyl]carbamothioyl]-4-chlorobenzamide?
N-[[2-[(2S)-butan-2-yl]phenyl]carbamothioyl]-4-chlorobenzamide has a molecular weight of 346.88 g/mol, XLogP of 4.98, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-[(2S)-butan-2-yl]phenyl]carbamothioyl]-4-chlorobenzamide is sourced from PubChem (CID 959760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).