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

C27H26ClN3O2S — CID 17232567

IUPAC4-tert-butyl-N-[3-[[(E)-3-(4-chlorophenyl)prop-2-enoyl]carbamothioylamino]phenyl]benzamide
SMILESCC(C)(C)c1ccc(C(=O)Nc2cccc(NC(=S)NC(=O)/C=C/c3ccc(Cl)cc3)c2)cc1
InChIInChI=1S/C27H26ClN3O2S/c1-27(2,3)20-12-10-19(11-13-20)25(33)29-22-5-4-6-23(17-22)30-26(34)31-24(32)16-9-18-7-14-21(28)15-8-18/h4-17H,1-3H3,(H,29,33)(H2,30,31,32,34)/b16-9+
InChIKeyPZJDGYGUKJGVHD-CXUHLZMHSA-N
MW492.04 g/mol
LogP6.42
Rot. Bonds5

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

4-tert-butyl-N-[3-[[(E)-3-(4-chlorophenyl)prop-2-enoyl]carbamothioylamino]phenyl]benzamide (PubChem CID 17232567) has the molecular formula C27H26ClN3O2S and a molecular weight of 492.04 g/mol. Its IUPAC name is 4-tert-butyl-N-[3-[[(E)-3-(4-chlorophenyl)prop-2-enoyl]carbamothioylamino]phenyl]benzamide.

Molecular Properties

Compound Name4-tert-butyl-N-[3-[[(E)-3-(4-chlorophenyl)prop-2-enoyl]carbamothioylamino]phenyl]benzamide
PubChem CID17232567
Molecular FormulaC27H26ClN3O2S
Molecular Weight492.04 g/mol
Exact Mass491.14
IUPAC Name4-tert-butyl-N-[3-[[(E)-3-(4-chlorophenyl)prop-2-enoyl]carbamothioylamino]phenyl]benzamide
SMILESCC(C)(C)c1ccc(C(=O)Nc2cccc(NC(=S)NC(=O)/C=C/c3ccc(Cl)cc3)c2)cc1
InChIInChI=1S/C27H26ClN3O2S/c1-27(2,3)20-12-10-19(11-13-20)25(33)29-22-5-4-6-23(17-22)30-26(34)31-24(32)16-9-18-7-14-21(28)15-8-18/h4-17H,1-3H3,(H,29,33)(H2,30,31,32,34)/b16-9+
InChIKeyPZJDGYGUKJGVHD-CXUHLZMHSA-N
XLogP6.42
TPSA70.23 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.04
LogP ≤ 56.42
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 4-tert-butyl-N-[3-[[(E)-3-(4-chlorophenyl)prop-2-enoyl]carbamothioylamino]phenyl]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-[[(E)-3-(4-methylphenyl)prop-2-enoyl]carbamothioylamino]phenyl]benzamide
CID 17235148
4-tert-butyl-N-[3-[[(E)-3-(4-methylphenyl)prop-2-enoyl]amino]phenyl]benzamide
CID 17232322
N-[[3-[(4-tert-butylbenzoyl)amino]phenyl]carbamothioyl]-3,5-dichlorobenzamide
CID 17232551
N-[4-[[[(E)-3-(4-chlorophenyl)prop-2-enoyl]carbamothioylamino]carbamoyl]phenyl]-3-methylbenzamide
CID 17195879
4-tert-butyl-N-[4-[[[(E)-3-(4-chlorophenyl)prop-2-enoyl]amino]carbamoyl]phenyl]benzamide
CID 17195607
N-[(3-benzamidophenyl)carbamothioyl]-4-tert-butylbenzamide
CID 1340575
4-tert-butyl-N-[[4-[(4-chlorobenzoyl)amino]phenyl]carbamothioyl]benzamide
CID 174979298
3-[[(E)-3-(4-chlorophenyl)prop-2-enoyl]carbamothioylamino]-N-methyl-N-phenylbenzamide
CID 17228047
(E)-3-(4-chlorophenyl)-N-(naphthalen-2-ylcarbamothioyl)prop-2-enamide
CID 17232261
4-tert-butyl-N-[3-[(4-iodobenzoyl)carbamothioylamino]phenyl]benzamide
CID 21169967
N-[3-[(4-bromobenzoyl)carbamothioylamino]phenyl]-4-tert-butylbenzamide
CID 23101013
3-(4-methylphenyl)-N-[(3-methylphenyl)carbamothioyl]prop-2-enamide
CID 927119

Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-N-[3-[[(E)-3-(4-chlorophenyl)prop-2-enoyl]carbamothioylamino]phenyl]benzamide?
The IUPAC name of 4-tert-butyl-N-[3-[[(E)-3-(4-chlorophenyl)prop-2-enoyl]carbamothioylamino]phenyl]benzamide (CID 17232567) is 4-tert-butyl-N-[3-[[(E)-3-(4-chlorophenyl)prop-2-enoyl]carbamothioylamino]phenyl]benzamide.
What is the SMILES notation for 4-tert-butyl-N-[3-[[(E)-3-(4-chlorophenyl)prop-2-enoyl]carbamothioylamino]phenyl]benzamide?
The canonical SMILES for 4-tert-butyl-N-[3-[[(E)-3-(4-chlorophenyl)prop-2-enoyl]carbamothioylamino]phenyl]benzamide is CC(C)(C)c1ccc(C(=O)Nc2cccc(NC(=S)NC(=O)/C=C/c3ccc(Cl)cc3)c2)cc1.
What is the InChIKey of 4-tert-butyl-N-[3-[[(E)-3-(4-chlorophenyl)prop-2-enoyl]carbamothioylamino]phenyl]benzamide?
The InChIKey is PZJDGYGUKJGVHD-CXUHLZMHSA-N. The full InChI is InChI=1S/C27H26ClN3O2S/c1-27(2,3)20-12-10-19(11-13-20)25(33)29-22-5-4-6-23(17-22)30-26(34)31-24(32)16-9-18-7-14-21(28)15-8-18/h4-17H,1-3H3,(H,29,33)(H2,30,31,32,34)/b16-9+.
What are the key properties of 4-tert-butyl-N-[3-[[(E)-3-(4-chlorophenyl)prop-2-enoyl]carbamothioylamino]phenyl]benzamide?
4-tert-butyl-N-[3-[[(E)-3-(4-chlorophenyl)prop-2-enoyl]carbamothioylamino]phenyl]benzamide has a molecular weight of 492.04 g/mol, XLogP of 6.42, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-N-[3-[[(E)-3-(4-chlorophenyl)prop-2-enoyl]carbamothioylamino]phenyl]benzamide is sourced from PubChem (CID 17232567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).