2-[[(Z)-3-(2-chlorophenyl)prop-2-enoyl]carbamothioylamino]-N-propan-2-ylbenzamide

C20H20ClN3O2S — CID 92948076

IUPAC2-[[(Z)-3-(2-chlorophenyl)prop-2-enoyl]carbamothioylamino]-N-propan-2-ylbenzamide
SMILESCC(C)NC(=O)c1ccccc1NC(=S)NC(=O)/C=C\c1ccccc1Cl
InChIInChI=1S/C20H20ClN3O2S/c1-13(2)22-19(26)15-8-4-6-10-17(15)23-20(27)24-18(25)12-11-14-7-3-5-9-16(14)21/h3-13H,1-2H3,(H,22,26)(H2,23,24,25,27)/b12-11-
InChIKeyFRGBFTOXUSYQFA-QXMHVHEDSA-N
MW401.92 g/mol
LogP4.00
Rot. Bonds5

About 2-[[(Z)-3-(2-chlorophenyl)prop-2-enoyl]carbamothioylamino]-N-propan-2-ylbenzamide

2-[[(Z)-3-(2-chlorophenyl)prop-2-enoyl]carbamothioylamino]-N-propan-2-ylbenzamide (PubChem CID 92948076) has the molecular formula C20H20ClN3O2S and a molecular weight of 401.92 g/mol. Its IUPAC name is 2-[[(Z)-3-(2-chlorophenyl)prop-2-enoyl]carbamothioylamino]-N-propan-2-ylbenzamide.

Molecular Properties

Compound Name2-[[(Z)-3-(2-chlorophenyl)prop-2-enoyl]carbamothioylamino]-N-propan-2-ylbenzamide
PubChem CID92948076
Molecular FormulaC20H20ClN3O2S
Molecular Weight401.92 g/mol
Exact Mass401.10
IUPAC Name2-[[(Z)-3-(2-chlorophenyl)prop-2-enoyl]carbamothioylamino]-N-propan-2-ylbenzamide
SMILESCC(C)NC(=O)c1ccccc1NC(=S)NC(=O)/C=C\c1ccccc1Cl
InChIInChI=1S/C20H20ClN3O2S/c1-13(2)22-19(26)15-8-4-6-10-17(15)23-20(27)24-18(25)12-11-14-7-3-5-9-16(14)21/h3-13H,1-2H3,(H,22,26)(H2,23,24,25,27)/b12-11-
InChIKeyFRGBFTOXUSYQFA-QXMHVHEDSA-N
XLogP4.00
TPSA70.23 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.92
LogP ≤ 54.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-[[(Z)-3-(2-chlorophenyl)prop-2-enoyl]carbamothioylamino]-N-propan-2-ylbenzamide 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-[3-(2-methoxyphenyl)prop-2-enoylcarbamothioylamino]-N-propan-2-ylbenzamide
CID 4945609
2-[[(E)-3-naphthalen-1-ylprop-2-enoyl]carbamothioylamino]-N-propan-2-ylbenzamide
CID 6234982
2-[[(E)-3-(2-chlorophenyl)prop-2-enoyl]carbamothioylamino]-N-phenylbenzamide
CID 6133746
2-[3-(2-chlorophenyl)prop-2-enoylcarbamothioylamino]-N-phenylbenzamide
CID 4508292
N-[[2-(azepane-1-carbonyl)phenyl]carbamothioyl]-3-(2-chlorophenyl)prop-2-enamide
CID 4938046
2-[3-(2-chlorophenyl)prop-2-enoylcarbamothioylamino]-N-(oxolan-2-ylmethyl)benzamide
CID 4935572
2-[[(E)-3-naphthalen-1-ylprop-2-enoyl]carbamothioylamino]-N-(1-phenylethyl)benzamide
CID 6234194
3-(2-chlorophenyl)-N-(1-phenylethylcarbamothioyl)prop-2-enamide
CID 4508709
(E)-3-(2-chlorophenyl)-N-(2-methoxyethylcarbamothioyl)prop-2-enamide
CID 6233163
3-(2-chlorophenyl)-N-[(4-hydroxyphenyl)carbamothioyl]prop-2-enamide
CID 927011
N-[(4-acetamidophenyl)carbamothioyl]-3-(2-chlorophenyl)prop-2-enamide
CID 4507849
(E)-3-(2-chlorophenyl)-N-[(2,4,6-trimethylphenyl)carbamothioyl]prop-2-enamide
CID 6133744

Frequently Asked Questions

What is the IUPAC name of 2-[[(Z)-3-(2-chlorophenyl)prop-2-enoyl]carbamothioylamino]-N-propan-2-ylbenzamide?
The IUPAC name of 2-[[(Z)-3-(2-chlorophenyl)prop-2-enoyl]carbamothioylamino]-N-propan-2-ylbenzamide (CID 92948076) is 2-[[(Z)-3-(2-chlorophenyl)prop-2-enoyl]carbamothioylamino]-N-propan-2-ylbenzamide.
What is the SMILES notation for 2-[[(Z)-3-(2-chlorophenyl)prop-2-enoyl]carbamothioylamino]-N-propan-2-ylbenzamide?
The canonical SMILES for 2-[[(Z)-3-(2-chlorophenyl)prop-2-enoyl]carbamothioylamino]-N-propan-2-ylbenzamide is CC(C)NC(=O)c1ccccc1NC(=S)NC(=O)/C=C\c1ccccc1Cl.
What is the InChIKey of 2-[[(Z)-3-(2-chlorophenyl)prop-2-enoyl]carbamothioylamino]-N-propan-2-ylbenzamide?
The InChIKey is FRGBFTOXUSYQFA-QXMHVHEDSA-N. The full InChI is InChI=1S/C20H20ClN3O2S/c1-13(2)22-19(26)15-8-4-6-10-17(15)23-20(27)24-18(25)12-11-14-7-3-5-9-16(14)21/h3-13H,1-2H3,(H,22,26)(H2,23,24,25,27)/b12-11-.
What are the key properties of 2-[[(Z)-3-(2-chlorophenyl)prop-2-enoyl]carbamothioylamino]-N-propan-2-ylbenzamide?
2-[[(Z)-3-(2-chlorophenyl)prop-2-enoyl]carbamothioylamino]-N-propan-2-ylbenzamide has a molecular weight of 401.92 g/mol, XLogP of 4.00, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(Z)-3-(2-chlorophenyl)prop-2-enoyl]carbamothioylamino]-N-propan-2-ylbenzamide is sourced from PubChem (CID 92948076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).