2-butoxy-N-[(3-chlorophenyl)carbamothioyl]benzamide

C18H19ClN2O2S — CID 4941315

IUPAC2-butoxy-N-[(3-chlorophenyl)carbamothioyl]benzamide
SMILESCCCCOc1ccccc1C(=O)NC(=S)Nc1cccc(Cl)c1
InChIInChI=1S/C18H19ClN2O2S/c1-2-3-11-23-16-10-5-4-9-15(16)17(22)21-18(24)20-14-8-6-7-13(19)12-14/h4-10,12H,2-3,11H2,1H3,(H2,20,21,22,24)
InChIKeyPMLKMVBOHAQDEK-UHFFFAOYSA-N
MW362.88 g/mol
LogP4.65
Rot. Bonds6

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

2-butoxy-N-[(3-chlorophenyl)carbamothioyl]benzamide (PubChem CID 4941315) has the molecular formula C18H19ClN2O2S and a molecular weight of 362.88 g/mol. Its IUPAC name is 2-butoxy-N-[(3-chlorophenyl)carbamothioyl]benzamide.

Molecular Properties

Compound Name2-butoxy-N-[(3-chlorophenyl)carbamothioyl]benzamide
PubChem CID4941315
Molecular FormulaC18H19ClN2O2S
Molecular Weight362.88 g/mol
Exact Mass362.09
IUPAC Name2-butoxy-N-[(3-chlorophenyl)carbamothioyl]benzamide
SMILESCCCCOc1ccccc1C(=O)NC(=S)Nc1cccc(Cl)c1
InChIInChI=1S/C18H19ClN2O2S/c1-2-3-11-23-16-10-5-4-9-15(16)17(22)21-18(24)20-14-8-6-7-13(19)12-14/h4-10,12H,2-3,11H2,1H3,(H2,20,21,22,24)
InChIKeyPMLKMVBOHAQDEK-UHFFFAOYSA-N
XLogP4.65
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.88
LogP ≤ 54.65
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'}

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Related Compounds

2-butoxy-N-[[3-(methylcarbamoyl)phenyl]carbamothioyl]benzamide
CID 17233260
5-bromo-N-[(3-chlorophenyl)carbamothioyl]-2-hexoxybenzamide
CID 17343576
N-[(4-chlorophenyl)carbamothioyl]-2-hexoxybenzamide
CID 4942457
N-[(3-chloro-4-fluorophenyl)carbamothioyl]-2-pentoxybenzamide
CID 4947158
2-butoxy-N-[[3-(propan-2-ylcarbamoyl)phenyl]carbamothioyl]benzamide
CID 17197726
N-[(3-ethoxyphenyl)carbamothioyl]-2-hexoxybenzamide
CID 17098395
N-[(3-acetylphenyl)carbamothioyl]-2-hexoxybenzamide
CID 4942527
N-[[3-(hexanoylamino)phenyl]carbamothioyl]-2-hexoxybenzamide
CID 26161905
2-butoxy-N-[[3-[(4-fluorophenyl)carbamoyl]phenyl]carbamothioyl]benzamide
CID 26159800
N-[(4-butoxyphenyl)carbamothioyl]-2-pentoxybenzamide
CID 4947260
N-[(4-heptoxyphenyl)carbamothioyl]-2-pentoxybenzamide
CID 4951666
methyl 4-[(2-butoxybenzoyl)carbamothioylamino]benzoate
CID 4941481

Frequently Asked Questions

What is the IUPAC name of 2-butoxy-N-[(3-chlorophenyl)carbamothioyl]benzamide?
The IUPAC name of 2-butoxy-N-[(3-chlorophenyl)carbamothioyl]benzamide (CID 4941315) is 2-butoxy-N-[(3-chlorophenyl)carbamothioyl]benzamide.
What is the SMILES notation for 2-butoxy-N-[(3-chlorophenyl)carbamothioyl]benzamide?
The canonical SMILES for 2-butoxy-N-[(3-chlorophenyl)carbamothioyl]benzamide is CCCCOc1ccccc1C(=O)NC(=S)Nc1cccc(Cl)c1.
What is the InChIKey of 2-butoxy-N-[(3-chlorophenyl)carbamothioyl]benzamide?
The InChIKey is PMLKMVBOHAQDEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19ClN2O2S/c1-2-3-11-23-16-10-5-4-9-15(16)17(22)21-18(24)20-14-8-6-7-13(19)12-14/h4-10,12H,2-3,11H2,1H3,(H2,20,21,22,24).
What are the key properties of 2-butoxy-N-[(3-chlorophenyl)carbamothioyl]benzamide?
2-butoxy-N-[(3-chlorophenyl)carbamothioyl]benzamide has a molecular weight of 362.88 g/mol, XLogP of 4.65, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butoxy-N-[(3-chlorophenyl)carbamothioyl]benzamide is sourced from PubChem (CID 4941315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).