N-[3-[1-(2-methylprop-2-enylcarbamothioylamino)ethyl]phenyl]benzamide

C20H23N3OS — CID 43077221

IUPACN-[3-[1-(2-methylprop-2-enylcarbamothioylamino)ethyl]phenyl]benzamide
SMILESC=C(C)CNC(=S)NC(C)c1cccc(NC(=O)c2ccccc2)c1
InChIInChI=1S/C20H23N3OS/c1-14(2)13-21-20(25)22-15(3)17-10-7-11-18(12-17)23-19(24)16-8-5-4-6-9-16/h4-12,15H,1,13H2,2-3H3,(H,23,24)(H2,21,22,25)
InChIKeyZLDOZJFIRWBKBL-UHFFFAOYSA-N
MW353.49 g/mol
LogP4.04
Rot. Bonds6

About N-[3-[1-(2-methylprop-2-enylcarbamothioylamino)ethyl]phenyl]benzamide

N-[3-[1-(2-methylprop-2-enylcarbamothioylamino)ethyl]phenyl]benzamide (PubChem CID 43077221) has the molecular formula C20H23N3OS and a molecular weight of 353.49 g/mol. Its IUPAC name is N-[3-[1-(2-methylprop-2-enylcarbamothioylamino)ethyl]phenyl]benzamide.

Molecular Properties

Compound NameN-[3-[1-(2-methylprop-2-enylcarbamothioylamino)ethyl]phenyl]benzamide
PubChem CID43077221
Molecular FormulaC20H23N3OS
Molecular Weight353.49 g/mol
Exact Mass353.16
IUPAC NameN-[3-[1-(2-methylprop-2-enylcarbamothioylamino)ethyl]phenyl]benzamide
SMILESC=C(C)CNC(=S)NC(C)c1cccc(NC(=O)c2ccccc2)c1
InChIInChI=1S/C20H23N3OS/c1-14(2)13-21-20(25)22-15(3)17-10-7-11-18(12-17)23-19(24)16-8-5-4-6-9-16/h4-12,15H,1,13H2,2-3H3,(H,23,24)(H2,21,22,25)
InChIKeyZLDOZJFIRWBKBL-UHFFFAOYSA-N
XLogP4.04
TPSA53.16 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.49
LogP ≤ 54.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze N-[3-[1-(2-methylprop-2-enylcarbamothioylamino)ethyl]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-[(1S)-1-[[2-[(2-phenylacetyl)amino]acetyl]amino]ethyl]phenyl]benzamide
CID 51725330
N-[1-(3-acetamidophenyl)ethyl]benzamide
CID 46468162
N-[2-[1-(3-benzamidophenyl)ethylamino]-2-oxoethyl]-2-chlorobenzamide
CID 46456768
N-[2-[1-(3-benzamidophenyl)ethylamino]-2-oxoethyl]-3-fluorobenzamide
CID 47035362
N-[3-[1-[(2-naphthalen-1-ylacetyl)amino]ethyl]phenyl]benzamide
CID 46464519
N-[1-(3-benzamidophenyl)ethyl]pyrrolidine-1-carboxamide
CID 87003801
N-[3-[1-(3-benzamidophenyl)ethylamino]-3-oxopropyl]thiophene-2-carboxamide
CID 55693558
N-[(1S)-1-(3-benzamidophenyl)ethyl]-2-methyl-1H-imidazole-5-carboxamide
CID 95979650
N-[3-[1-[(2-cyclohexylacetyl)amino]ethyl]phenyl]benzamide
CID 46456437
N-[3-[(1S)-1-[[2-(4-methoxyphenoxy)acetyl]amino]ethyl]phenyl]benzamide
CID 51727122
N-[4-[1-(3-benzamidophenyl)ethylamino]-4-oxobutyl]-4-chlorobenzamide
CID 46464874
N-[3-[1-[[2-(4-chlorophenoxy)acetyl]amino]ethyl]phenyl]benzamide
CID 46456558

Frequently Asked Questions

What is the IUPAC name of N-[3-[1-(2-methylprop-2-enylcarbamothioylamino)ethyl]phenyl]benzamide?
The IUPAC name of N-[3-[1-(2-methylprop-2-enylcarbamothioylamino)ethyl]phenyl]benzamide (CID 43077221) is N-[3-[1-(2-methylprop-2-enylcarbamothioylamino)ethyl]phenyl]benzamide.
What is the SMILES notation for N-[3-[1-(2-methylprop-2-enylcarbamothioylamino)ethyl]phenyl]benzamide?
The canonical SMILES for N-[3-[1-(2-methylprop-2-enylcarbamothioylamino)ethyl]phenyl]benzamide is C=C(C)CNC(=S)NC(C)c1cccc(NC(=O)c2ccccc2)c1.
What is the InChIKey of N-[3-[1-(2-methylprop-2-enylcarbamothioylamino)ethyl]phenyl]benzamide?
The InChIKey is ZLDOZJFIRWBKBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N3OS/c1-14(2)13-21-20(25)22-15(3)17-10-7-11-18(12-17)23-19(24)16-8-5-4-6-9-16/h4-12,15H,1,13H2,2-3H3,(H,23,24)(H2,21,22,25).
What are the key properties of N-[3-[1-(2-methylprop-2-enylcarbamothioylamino)ethyl]phenyl]benzamide?
N-[3-[1-(2-methylprop-2-enylcarbamothioylamino)ethyl]phenyl]benzamide has a molecular weight of 353.49 g/mol, XLogP of 4.04, 6 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[1-(2-methylprop-2-enylcarbamothioylamino)ethyl]phenyl]benzamide is sourced from PubChem (CID 43077221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).