N-[[(2-cyclohexylacetyl)amino]carbamothioyl]-4-(2-phenylethoxy)benzamide

C24H29N3O3S — CID 138391727

IUPACN-[[(2-cyclohexylacetyl)amino]carbamothioyl]-4-(2-phenylethoxy)benzamide
SMILESO=C(CC1CCCCC1)NNC(=S)NC(=O)c1ccc(OCCc2ccccc2)cc1
InChIInChI=1S/C24H29N3O3S/c28-22(17-19-9-5-2-6-10-19)26-27-24(31)25-23(29)20-11-13-21(14-12-20)30-16-15-18-7-3-1-4-8-18/h1,3-4,7-8,11-14,19H,2,5-6,9-10,15-17H2,(H,26,28)(H2,25,27,29,31)
InChIKeyWIKOHOMSOXMXJR-UHFFFAOYSA-N
MW439.58 g/mol
LogP3.91
Rot. Bonds7

About N-[[(2-cyclohexylacetyl)amino]carbamothioyl]-4-(2-phenylethoxy)benzamide

N-[[(2-cyclohexylacetyl)amino]carbamothioyl]-4-(2-phenylethoxy)benzamide (PubChem CID 138391727) has the molecular formula C24H29N3O3S and a molecular weight of 439.58 g/mol. Its IUPAC name is N-[[(2-cyclohexylacetyl)amino]carbamothioyl]-4-(2-phenylethoxy)benzamide.

Molecular Properties

Compound NameN-[[(2-cyclohexylacetyl)amino]carbamothioyl]-4-(2-phenylethoxy)benzamide
PubChem CID138391727
Molecular FormulaC24H29N3O3S
Molecular Weight439.58 g/mol
Exact Mass439.19
IUPAC NameN-[[(2-cyclohexylacetyl)amino]carbamothioyl]-4-(2-phenylethoxy)benzamide
SMILESO=C(CC1CCCCC1)NNC(=S)NC(=O)c1ccc(OCCc2ccccc2)cc1
InChIInChI=1S/C24H29N3O3S/c28-22(17-19-9-5-2-6-10-19)26-27-24(31)25-23(29)20-11-13-21(14-12-20)30-16-15-18-7-3-1-4-8-18/h1,3-4,7-8,11-14,19H,2,5-6,9-10,15-17H2,(H,26,28)(H2,25,27,29,31)
InChIKeyWIKOHOMSOXMXJR-UHFFFAOYSA-N
XLogP3.91
TPSA79.46 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.58
LogP ≤ 53.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze N-[[(2-cyclohexylacetyl)amino]carbamothioyl]-4-(2-phenylethoxy)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-cyclohexyl-4-[[4-(2-phenylethoxy)benzoyl]carbamothioylamino]benzamide
CID 28587936
N-(phenylcarbamothioyl)-4-(2-phenylethoxy)benzamide
CID 4956814
N-[[[2-(2,4-dichlorophenoxy)acetyl]amino]carbamothioyl]-4-(2-phenylethoxy)benzamide
CID 4957177
N-[(1,2,4-oxadiazole-3-carbonylamino)carbamothioyl]-4-(2-phenylethoxy)benzamide
CID 138391754
3-(2-phenylethoxy)-N-[[(4-phenylmethoxybenzoyl)amino]carbamothioyl]benzamide
CID 17134886
N-(azepane-1-carbothioyl)-4-(2-phenylethoxy)benzamide
CID 4956874
N-[[[2-(2-butan-2-ylphenoxy)acetyl]amino]carbamothioyl]-4-(2-phenylethoxy)benzamide
CID 4957160
N-[[[2-(3,5-dimethylpyrazol-1-yl)acetyl]amino]carbamothioyl]-4-(2-phenylethoxy)benzamide
CID 138391760
N-[[4-(2-cyclohexylethoxy)phenyl]carbamothioyl]-4-(2-phenoxyethoxy)benzamide
CID 17137888
N-[[(2,5-dimethylfuran-3-carbonyl)amino]carbamothioyl]-4-(2-phenylethoxy)benzamide
CID 138391738
N-[[[2-(4-bromophenoxy)acetyl]amino]carbamothioyl]-3-(2-phenylethoxy)benzamide
CID 17134842
N-[(4-acetamidophenyl)carbamothioyl]-4-(2-phenylethoxy)benzamide
CID 4956797

Frequently Asked Questions

What is the IUPAC name of N-[[(2-cyclohexylacetyl)amino]carbamothioyl]-4-(2-phenylethoxy)benzamide?
The IUPAC name of N-[[(2-cyclohexylacetyl)amino]carbamothioyl]-4-(2-phenylethoxy)benzamide (CID 138391727) is N-[[(2-cyclohexylacetyl)amino]carbamothioyl]-4-(2-phenylethoxy)benzamide.
What is the SMILES notation for N-[[(2-cyclohexylacetyl)amino]carbamothioyl]-4-(2-phenylethoxy)benzamide?
The canonical SMILES for N-[[(2-cyclohexylacetyl)amino]carbamothioyl]-4-(2-phenylethoxy)benzamide is O=C(CC1CCCCC1)NNC(=S)NC(=O)c1ccc(OCCc2ccccc2)cc1.
What is the InChIKey of N-[[(2-cyclohexylacetyl)amino]carbamothioyl]-4-(2-phenylethoxy)benzamide?
The InChIKey is WIKOHOMSOXMXJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N3O3S/c28-22(17-19-9-5-2-6-10-19)26-27-24(31)25-23(29)20-11-13-21(14-12-20)30-16-15-18-7-3-1-4-8-18/h1,3-4,7-8,11-14,19H,2,5-6,9-10,15-17H2,(H,26,28)(H2,25,27,29,31).
What are the key properties of N-[[(2-cyclohexylacetyl)amino]carbamothioyl]-4-(2-phenylethoxy)benzamide?
N-[[(2-cyclohexylacetyl)amino]carbamothioyl]-4-(2-phenylethoxy)benzamide has a molecular weight of 439.58 g/mol, XLogP of 3.91, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(2-cyclohexylacetyl)amino]carbamothioyl]-4-(2-phenylethoxy)benzamide is sourced from PubChem (CID 138391727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).