4-butoxy-N-[(3-chloro-4-methylphenyl)carbamothioyl]benzamide

C19H21ClN2O2S — CID 2292033

IUPAC4-butoxy-N-[(3-chloro-4-methylphenyl)carbamothioyl]benzamide
SMILESCCCCOc1ccc(C(=O)NC(=S)Nc2ccc(C)c(Cl)c2)cc1
InChIInChI=1S/C19H21ClN2O2S/c1-3-4-11-24-16-9-6-14(7-10-16)18(23)22-19(25)21-15-8-5-13(2)17(20)12-15/h5-10,12H,3-4,11H2,1-2H3,(H2,21,22,23,25)
InChIKeyPYMNAJOEJKSECR-UHFFFAOYSA-N
MW376.91 g/mol
LogP4.95
Rot. Bonds6

About 4-butoxy-N-[(3-chloro-4-methylphenyl)carbamothioyl]benzamide

4-butoxy-N-[(3-chloro-4-methylphenyl)carbamothioyl]benzamide (PubChem CID 2292033) has the molecular formula C19H21ClN2O2S and a molecular weight of 376.91 g/mol. Its IUPAC name is 4-butoxy-N-[(3-chloro-4-methylphenyl)carbamothioyl]benzamide.

Molecular Properties

Compound Name4-butoxy-N-[(3-chloro-4-methylphenyl)carbamothioyl]benzamide
PubChem CID2292033
Molecular FormulaC19H21ClN2O2S
Molecular Weight376.91 g/mol
Exact Mass376.10
IUPAC Name4-butoxy-N-[(3-chloro-4-methylphenyl)carbamothioyl]benzamide
SMILESCCCCOc1ccc(C(=O)NC(=S)Nc2ccc(C)c(Cl)c2)cc1
InChIInChI=1S/C19H21ClN2O2S/c1-3-4-11-24-16-9-6-14(7-10-16)18(23)22-19(25)21-15-8-5-13(2)17(20)12-15/h5-10,12H,3-4,11H2,1-2H3,(H2,21,22,23,25)
InChIKeyPYMNAJOEJKSECR-UHFFFAOYSA-N
XLogP4.95
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 ≤ 54.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 4-butoxy-N-[(3-chloro-4-methylphenyl)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

N-[(3-chloro-4-methylphenyl)carbamothioyl]-4-(2-phenoxyethoxy)benzamide
CID 4953049
4-[(4-butoxybenzoyl)carbamothioylamino]-N-methylbenzamide
CID 28642930
4-butoxy-N-[[4-methyl-3-(propanoylamino)phenyl]carbamothioyl]benzamide
CID 46761468
methyl 4-[(3-chloro-4-methylphenyl)carbamothioylcarbamoyl]benzoate
CID 17178527
N-[(4-heptoxyphenyl)carbamothioyl]-4-hexoxybenzamide
CID 4951656
4-[(4-butoxybenzoyl)carbamothioylamino]-N-(2-methoxyethyl)benzamide
CID 17218467
N-(naphthalen-2-ylcarbamothioyl)-4-pentoxybenzamide
CID 17232208
N-[(6-chloro-3-pyridinyl)carbamothioyl]-4-pentoxybenzamide
CID 54788165
N-[(3-butoxyphenyl)carbamothioyl]-4-ethoxybenzamide
CID 17095199
4-[(4-butoxybenzoyl)carbamothioylamino]-3-methylbenzoic acid
CID 28687969
N-[(4-butoxyphenyl)carbamothioyl]-4-propan-2-yloxybenzamide
CID 4952309
N-[(4-iodophenyl)carbamothioyl]-4-pentoxybenzamide
CID 4935594

Frequently Asked Questions

What is the IUPAC name of 4-butoxy-N-[(3-chloro-4-methylphenyl)carbamothioyl]benzamide?
The IUPAC name of 4-butoxy-N-[(3-chloro-4-methylphenyl)carbamothioyl]benzamide (CID 2292033) is 4-butoxy-N-[(3-chloro-4-methylphenyl)carbamothioyl]benzamide.
What is the SMILES notation for 4-butoxy-N-[(3-chloro-4-methylphenyl)carbamothioyl]benzamide?
The canonical SMILES for 4-butoxy-N-[(3-chloro-4-methylphenyl)carbamothioyl]benzamide is CCCCOc1ccc(C(=O)NC(=S)Nc2ccc(C)c(Cl)c2)cc1.
What is the InChIKey of 4-butoxy-N-[(3-chloro-4-methylphenyl)carbamothioyl]benzamide?
The InChIKey is PYMNAJOEJKSECR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21ClN2O2S/c1-3-4-11-24-16-9-6-14(7-10-16)18(23)22-19(25)21-15-8-5-13(2)17(20)12-15/h5-10,12H,3-4,11H2,1-2H3,(H2,21,22,23,25).
What are the key properties of 4-butoxy-N-[(3-chloro-4-methylphenyl)carbamothioyl]benzamide?
4-butoxy-N-[(3-chloro-4-methylphenyl)carbamothioyl]benzamide has a molecular weight of 376.91 g/mol, XLogP of 4.95, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butoxy-N-[(3-chloro-4-methylphenyl)carbamothioyl]benzamide is sourced from PubChem (CID 2292033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).