N-butyl-2-[[(E)-3-(4-chlorophenyl)prop-2-enoyl]carbamothioylamino]benzamide

C21H22ClN3O2S — CID 17195820

IUPACN-butyl-2-[[(E)-3-(4-chlorophenyl)prop-2-enoyl]carbamothioylamino]benzamide
SMILESCCCCNC(=O)c1ccccc1NC(=S)NC(=O)/C=C/c1ccc(Cl)cc1
InChIInChI=1S/C21H22ClN3O2S/c1-2-3-14-23-20(27)17-6-4-5-7-18(17)24-21(28)25-19(26)13-10-15-8-11-16(22)12-9-15/h4-13H,2-3,14H2,1H3,(H,23,27)(H2,24,25,26,28)/b13-10+
InChIKeyJKHNSWKVHDBSGO-JLHYYAGUSA-N
MW415.95 g/mol
LogP4.40
Rot. Bonds7

About N-butyl-2-[[(E)-3-(4-chlorophenyl)prop-2-enoyl]carbamothioylamino]benzamide

N-butyl-2-[[(E)-3-(4-chlorophenyl)prop-2-enoyl]carbamothioylamino]benzamide (PubChem CID 17195820) has the molecular formula C21H22ClN3O2S and a molecular weight of 415.95 g/mol. Its IUPAC name is N-butyl-2-[[(E)-3-(4-chlorophenyl)prop-2-enoyl]carbamothioylamino]benzamide.

Molecular Properties

Compound NameN-butyl-2-[[(E)-3-(4-chlorophenyl)prop-2-enoyl]carbamothioylamino]benzamide
PubChem CID17195820
Molecular FormulaC21H22ClN3O2S
Molecular Weight415.95 g/mol
Exact Mass415.11
IUPAC NameN-butyl-2-[[(E)-3-(4-chlorophenyl)prop-2-enoyl]carbamothioylamino]benzamide
SMILESCCCCNC(=O)c1ccccc1NC(=S)NC(=O)/C=C/c1ccc(Cl)cc1
InChIInChI=1S/C21H22ClN3O2S/c1-2-3-14-23-20(27)17-6-4-5-7-18(17)24-21(28)25-19(26)13-10-15-8-11-16(22)12-9-15/h4-13H,2-3,14H2,1H3,(H,23,27)(H2,24,25,26,28)/b13-10+
InChIKeyJKHNSWKVHDBSGO-JLHYYAGUSA-N
XLogP4.40
TPSA70.23 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.95
LogP ≤ 54.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze N-butyl-2-[[(E)-3-(4-chlorophenyl)prop-2-enoyl]carbamothioylamino]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

2-[[(E)-3-(4-chlorophenyl)prop-2-enoyl]carbamothioylamino]-N-(2-phenylethyl)benzamide
CID 17195724
3-(4-chlorophenyl)-N-[(2-hydroxyphenyl)carbamothioyl]prop-2-enamide
CID 884280
N-benzyl-2-[3-(4-methylphenyl)prop-2-enoylcarbamothioylamino]benzamide
CID 4930656
(E)-3-(4-chlorophenyl)-N-[[2-(trifluoromethyl)phenyl]carbamothioyl]prop-2-enamide
CID 18823213
N-butyl-2-[(2-methoxybenzoyl)carbamothioylamino]benzamide
CID 17149477
2-(3-phenylprop-2-enoylcarbamothioylamino)-N-prop-2-enylbenzamide
CID 4932681
N-benzyl-2-[[(E)-3-(4-fluorophenyl)prop-2-enoyl]carbamothioylamino]benzamide
CID 6233688
(E)-N-[(3-chloro-2-methylphenyl)carbamothioyl]-3-(4-chlorophenyl)prop-2-enamide
CID 1345426
(E)-3-(4-chlorophenyl)-N-[[2-(4-methylpiperidine-1-carbonyl)phenyl]carbamothioyl]prop-2-enamide
CID 17195744
(E)-N-[(5-chloro-2-methylphenyl)carbamothioyl]-3-(4-chlorophenyl)prop-2-enamide
CID 17195740
N-butyl-2-[(4-phenylbenzoyl)carbamothioylamino]benzamide
CID 17149440
ethyl 4-[[2-(butylcarbamoyl)phenyl]carbamothioylamino]-4-oxobutanoate
CID 17149483

Frequently Asked Questions

What is the IUPAC name of N-butyl-2-[[(E)-3-(4-chlorophenyl)prop-2-enoyl]carbamothioylamino]benzamide?
The IUPAC name of N-butyl-2-[[(E)-3-(4-chlorophenyl)prop-2-enoyl]carbamothioylamino]benzamide (CID 17195820) is N-butyl-2-[[(E)-3-(4-chlorophenyl)prop-2-enoyl]carbamothioylamino]benzamide.
What is the SMILES notation for N-butyl-2-[[(E)-3-(4-chlorophenyl)prop-2-enoyl]carbamothioylamino]benzamide?
The canonical SMILES for N-butyl-2-[[(E)-3-(4-chlorophenyl)prop-2-enoyl]carbamothioylamino]benzamide is CCCCNC(=O)c1ccccc1NC(=S)NC(=O)/C=C/c1ccc(Cl)cc1.
What is the InChIKey of N-butyl-2-[[(E)-3-(4-chlorophenyl)prop-2-enoyl]carbamothioylamino]benzamide?
The InChIKey is JKHNSWKVHDBSGO-JLHYYAGUSA-N. The full InChI is InChI=1S/C21H22ClN3O2S/c1-2-3-14-23-20(27)17-6-4-5-7-18(17)24-21(28)25-19(26)13-10-15-8-11-16(22)12-9-15/h4-13H,2-3,14H2,1H3,(H,23,27)(H2,24,25,26,28)/b13-10+.
What are the key properties of N-butyl-2-[[(E)-3-(4-chlorophenyl)prop-2-enoyl]carbamothioylamino]benzamide?
N-butyl-2-[[(E)-3-(4-chlorophenyl)prop-2-enoyl]carbamothioylamino]benzamide has a molecular weight of 415.95 g/mol, XLogP of 4.40, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-2-[[(E)-3-(4-chlorophenyl)prop-2-enoyl]carbamothioylamino]benzamide is sourced from PubChem (CID 17195820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).