N-[(4-chlorophenyl)carbamothioyl]-2-(3-methylbutoxy)benzamide

C19H21ClN2O2S — CID 4944368

IUPACN-[(4-chlorophenyl)carbamothioyl]-2-(3-methylbutoxy)benzamide
SMILESCC(C)CCOc1ccccc1C(=O)NC(=S)Nc1ccc(Cl)cc1
InChIInChI=1S/C19H21ClN2O2S/c1-13(2)11-12-24-17-6-4-3-5-16(17)18(23)22-19(25)21-15-9-7-14(20)8-10-15/h3-10,13H,11-12H2,1-2H3,(H2,21,22,23,25)
InChIKeyDLABVZMYCKYSJT-UHFFFAOYSA-N
MW376.91 g/mol
LogP4.89
Rot. Bonds6

About N-[(4-chlorophenyl)carbamothioyl]-2-(3-methylbutoxy)benzamide

N-[(4-chlorophenyl)carbamothioyl]-2-(3-methylbutoxy)benzamide (PubChem CID 4944368) has the molecular formula C19H21ClN2O2S and a molecular weight of 376.91 g/mol. Its IUPAC name is N-[(4-chlorophenyl)carbamothioyl]-2-(3-methylbutoxy)benzamide.

Molecular Properties

Compound NameN-[(4-chlorophenyl)carbamothioyl]-2-(3-methylbutoxy)benzamide
PubChem CID4944368
Molecular FormulaC19H21ClN2O2S
Molecular Weight376.91 g/mol
Exact Mass376.10
IUPAC NameN-[(4-chlorophenyl)carbamothioyl]-2-(3-methylbutoxy)benzamide
SMILESCC(C)CCOc1ccccc1C(=O)NC(=S)Nc1ccc(Cl)cc1
InChIInChI=1S/C19H21ClN2O2S/c1-13(2)11-12-24-17-6-4-3-5-16(17)18(23)22-19(25)21-15-9-7-14(20)8-10-15/h3-10,13H,11-12H2,1-2H3,(H2,21,22,23,25)
InChIKeyDLABVZMYCKYSJT-UHFFFAOYSA-N
XLogP4.89
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.91
LogP ≤ 54.89
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

N-[(4-hydroxyphenyl)carbamothioyl]-2-(3-methylbutoxy)benzamide
CID 4944357
N-[(4-chlorophenyl)carbamothioyl]-2-(2-methoxyethoxy)benzamide
CID 17355885
N-[(4-chlorophenyl)carbamothioyl]-2-hexoxybenzamide
CID 4942457
N-[[4-(diethylcarbamoyl)phenyl]carbamothioyl]-2-(3-methylbutoxy)benzamide
CID 17197135
N-[(4-heptoxyphenyl)carbamothioyl]-2-(3-methylbutoxy)benzamide
CID 4951664
N-(4-anilinophenyl)-2-[[2-(3-methylbutoxy)benzoyl]carbamothioylamino]benzamide
CID 4944648
N-[(3-fluorophenyl)carbamothioyl]-2-(3-methylbutoxy)benzamide
CID 54788723
N-[[3-[(4-fluorophenyl)carbamoyl]phenyl]carbamothioyl]-2-(3-methylbutoxy)benzamide
CID 26159802
2-(2-methoxyethoxy)-N-[[4-(3-methylbutanoylamino)phenyl]carbamothioyl]benzamide
CID 17194322
N-[(2-ethoxyphenyl)carbamothioyl]-2-(3-methylbutoxy)benzamide
CID 4944555
N-[(4-benzamido-3-methylphenyl)carbamothioyl]-2-(3-methylbutoxy)benzamide
CID 54781894
N-[(4-bromophenyl)carbamothioyl]-2-(2-methoxyethoxy)benzamide
CID 17355891

Frequently Asked Questions

What is the IUPAC name of N-[(4-chlorophenyl)carbamothioyl]-2-(3-methylbutoxy)benzamide?
The IUPAC name of N-[(4-chlorophenyl)carbamothioyl]-2-(3-methylbutoxy)benzamide (CID 4944368) is N-[(4-chlorophenyl)carbamothioyl]-2-(3-methylbutoxy)benzamide.
What is the SMILES notation for N-[(4-chlorophenyl)carbamothioyl]-2-(3-methylbutoxy)benzamide?
The canonical SMILES for N-[(4-chlorophenyl)carbamothioyl]-2-(3-methylbutoxy)benzamide is CC(C)CCOc1ccccc1C(=O)NC(=S)Nc1ccc(Cl)cc1.
What is the InChIKey of N-[(4-chlorophenyl)carbamothioyl]-2-(3-methylbutoxy)benzamide?
The InChIKey is DLABVZMYCKYSJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21ClN2O2S/c1-13(2)11-12-24-17-6-4-3-5-16(17)18(23)22-19(25)21-15-9-7-14(20)8-10-15/h3-10,13H,11-12H2,1-2H3,(H2,21,22,23,25).
What are the key properties of N-[(4-chlorophenyl)carbamothioyl]-2-(3-methylbutoxy)benzamide?
N-[(4-chlorophenyl)carbamothioyl]-2-(3-methylbutoxy)benzamide has a molecular weight of 376.91 g/mol, XLogP of 4.89, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-chlorophenyl)carbamothioyl]-2-(3-methylbutoxy)benzamide is sourced from PubChem (CID 4944368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).