2-[[(E)-3-naphthalen-1-ylprop-2-enoyl]carbamothioylamino]-N-(1-phenylethyl)benzamide

C29H25N3O2S — CID 6234194

IUPAC2-[[(E)-3-naphthalen-1-ylprop-2-enoyl]carbamothioylamino]-N-(1-phenylethyl)benzamide
SMILESCC(NC(=O)c1ccccc1NC(=S)NC(=O)/C=C/c1cccc2ccccc12)c1ccccc1
InChIInChI=1S/C29H25N3O2S/c1-20(21-10-3-2-4-11-21)30-28(34)25-16-7-8-17-26(25)31-29(35)32-27(33)19-18-23-14-9-13-22-12-5-6-15-24(22)23/h2-20H,1H3,(H,30,34)(H2,31,32,33,35)/b19-18+
InChIKeyUIDRWOJKQXRIJB-VHEBQXMUSA-N
MW479.61 g/mol
LogP5.86
Rot. Bonds6

About 2-[[(E)-3-naphthalen-1-ylprop-2-enoyl]carbamothioylamino]-N-(1-phenylethyl)benzamide

2-[[(E)-3-naphthalen-1-ylprop-2-enoyl]carbamothioylamino]-N-(1-phenylethyl)benzamide (PubChem CID 6234194) has the molecular formula C29H25N3O2S and a molecular weight of 479.61 g/mol. Its IUPAC name is 2-[[(E)-3-naphthalen-1-ylprop-2-enoyl]carbamothioylamino]-N-(1-phenylethyl)benzamide.

Molecular Properties

Compound Name2-[[(E)-3-naphthalen-1-ylprop-2-enoyl]carbamothioylamino]-N-(1-phenylethyl)benzamide
PubChem CID6234194
Molecular FormulaC29H25N3O2S
Molecular Weight479.61 g/mol
Exact Mass479.17
IUPAC Name2-[[(E)-3-naphthalen-1-ylprop-2-enoyl]carbamothioylamino]-N-(1-phenylethyl)benzamide
SMILESCC(NC(=O)c1ccccc1NC(=S)NC(=O)/C=C/c1cccc2ccccc12)c1ccccc1
InChIInChI=1S/C29H25N3O2S/c1-20(21-10-3-2-4-11-21)30-28(34)25-16-7-8-17-26(25)31-29(35)32-27(33)19-18-23-14-9-13-22-12-5-6-15-24(22)23/h2-20H,1H3,(H,30,34)(H2,31,32,33,35)/b19-18+
InChIKeyUIDRWOJKQXRIJB-VHEBQXMUSA-N
XLogP5.86
TPSA70.23 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.61
LogP ≤ 55.86
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-[[(E)-3-naphthalen-1-ylprop-2-enoyl]carbamothioylamino]-N-(1-phenylethyl)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-naphthalen-1-ylprop-2-enoyl]carbamothioylamino]-N-propan-2-ylbenzamide
CID 6234982
4-[[(E)-3-naphthalen-1-ylprop-2-enoyl]carbamothioylamino]-N-(1-phenylethyl)benzamide
CID 43888019
2-[[(E)-3-naphthalen-1-ylprop-2-enoyl]carbamothioylamino]-N-phenylbenzamide
CID 6122169
2-[3-(3,4-dimethoxyphenyl)prop-2-enoylcarbamothioylamino]-N-(1-phenylethyl)benzamide
CID 4935268
N-benzyl-N-methyl-2-(3-naphthalen-1-ylprop-2-enoylcarbamothioylamino)benzamide
CID 4937556
2-[3-(2-methoxyphenyl)prop-2-enoylamino]-N-(1-phenylethyl)benzamide
CID 4935071
2-[[(Z)-3-(2-chlorophenyl)prop-2-enoyl]carbamothioylamino]-N-propan-2-ylbenzamide
CID 92948076
2-[3-(2-methoxyphenyl)prop-2-enoylcarbamothioylamino]-N-propan-2-ylbenzamide
CID 4945609
N-[(2,3-dimethylphenyl)carbamothioyl]-3-naphthalen-1-ylprop-2-enamide
CID 3576339
N-[(2-fluorophenyl)carbamothioyl]-3-naphthalen-1-ylprop-2-enamide
CID 4927958
1-naphthalen-1-yl-3-[(1S)-1-phenylethyl]thiourea
CID 40546386
2-[(3-ethoxybenzoyl)carbamothioylamino]-N-(1-phenylethyl)benzamide
CID 4957718

Frequently Asked Questions

What is the IUPAC name of 2-[[(E)-3-naphthalen-1-ylprop-2-enoyl]carbamothioylamino]-N-(1-phenylethyl)benzamide?
The IUPAC name of 2-[[(E)-3-naphthalen-1-ylprop-2-enoyl]carbamothioylamino]-N-(1-phenylethyl)benzamide (CID 6234194) is 2-[[(E)-3-naphthalen-1-ylprop-2-enoyl]carbamothioylamino]-N-(1-phenylethyl)benzamide.
What is the SMILES notation for 2-[[(E)-3-naphthalen-1-ylprop-2-enoyl]carbamothioylamino]-N-(1-phenylethyl)benzamide?
The canonical SMILES for 2-[[(E)-3-naphthalen-1-ylprop-2-enoyl]carbamothioylamino]-N-(1-phenylethyl)benzamide is CC(NC(=O)c1ccccc1NC(=S)NC(=O)/C=C/c1cccc2ccccc12)c1ccccc1.
What is the InChIKey of 2-[[(E)-3-naphthalen-1-ylprop-2-enoyl]carbamothioylamino]-N-(1-phenylethyl)benzamide?
The InChIKey is UIDRWOJKQXRIJB-VHEBQXMUSA-N. The full InChI is InChI=1S/C29H25N3O2S/c1-20(21-10-3-2-4-11-21)30-28(34)25-16-7-8-17-26(25)31-29(35)32-27(33)19-18-23-14-9-13-22-12-5-6-15-24(22)23/h2-20H,1H3,(H,30,34)(H2,31,32,33,35)/b19-18+.
What are the key properties of 2-[[(E)-3-naphthalen-1-ylprop-2-enoyl]carbamothioylamino]-N-(1-phenylethyl)benzamide?
2-[[(E)-3-naphthalen-1-ylprop-2-enoyl]carbamothioylamino]-N-(1-phenylethyl)benzamide has a molecular weight of 479.61 g/mol, XLogP of 5.86, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(E)-3-naphthalen-1-ylprop-2-enoyl]carbamothioylamino]-N-(1-phenylethyl)benzamide is sourced from PubChem (CID 6234194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).