N-cyclohexyl-2-[[2-(2-phenylethoxy)benzoyl]carbamothioylamino]benzamide

C29H31N3O3S — CID 19628457

IUPACN-cyclohexyl-2-[[2-(2-phenylethoxy)benzoyl]carbamothioylamino]benzamide
SMILESO=C(NC1CCCCC1)c1ccccc1NC(=S)NC(=O)c1ccccc1OCCc1ccccc1
InChIInChI=1S/C29H31N3O3S/c33-27(30-22-13-5-2-6-14-22)23-15-7-9-17-25(23)31-29(36)32-28(34)24-16-8-10-18-26(24)35-20-19-21-11-3-1-4-12-21/h1,3-4,7-12,15-18,22H,2,5-6,13-14,19-20H2,(H,30,33)(H2,31,32,34,36)
InChIKeySSVHAOBPBVPVQP-UHFFFAOYSA-N
MW501.65 g/mol
LogP5.50
Rot. Bonds8

About N-cyclohexyl-2-[[2-(2-phenylethoxy)benzoyl]carbamothioylamino]benzamide

N-cyclohexyl-2-[[2-(2-phenylethoxy)benzoyl]carbamothioylamino]benzamide (PubChem CID 19628457) has the molecular formula C29H31N3O3S and a molecular weight of 501.65 g/mol. Its IUPAC name is N-cyclohexyl-2-[[2-(2-phenylethoxy)benzoyl]carbamothioylamino]benzamide.

Molecular Properties

Compound NameN-cyclohexyl-2-[[2-(2-phenylethoxy)benzoyl]carbamothioylamino]benzamide
PubChem CID19628457
Molecular FormulaC29H31N3O3S
Molecular Weight501.65 g/mol
Exact Mass501.21
IUPAC NameN-cyclohexyl-2-[[2-(2-phenylethoxy)benzoyl]carbamothioylamino]benzamide
SMILESO=C(NC1CCCCC1)c1ccccc1NC(=S)NC(=O)c1ccccc1OCCc1ccccc1
InChIInChI=1S/C29H31N3O3S/c33-27(30-22-13-5-2-6-14-22)23-15-7-9-17-25(23)31-29(36)32-28(34)24-16-8-10-18-26(24)35-20-19-21-11-3-1-4-12-21/h1,3-4,7-12,15-18,22H,2,5-6,13-14,19-20H2,(H,30,33)(H2,31,32,34,36)
InChIKeySSVHAOBPBVPVQP-UHFFFAOYSA-N
XLogP5.50
TPSA79.46 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.65
LogP ≤ 55.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-cyclohexyl-2-[(2-propoxybenzoyl)carbamothioylamino]benzamide
CID 4948735
2-[[2-(2-phenylethoxy)benzoyl]carbamothioylamino]benzamide
CID 19628378
N-[[2-(azepane-1-carbonyl)phenyl]carbamothioyl]-2-(2-phenylethoxy)benzamide
CID 19628496
2-[[2-(2-phenylethoxy)benzoyl]carbamothioylamino]-N-propylbenzamide
CID 19628513
N-[(2-bromophenyl)carbamothioyl]-2-(2-phenylethoxy)benzamide
CID 19628446
N-(4-anilinophenyl)-2-[[2-(2-phenylethoxy)benzoyl]carbamothioylamino]benzamide
CID 19628505
5-bromo-N-[[2-(cyclohexylcarbamoyl)phenyl]carbamothioyl]-2-propoxybenzamide
CID 17352057
3-phenylpropyl 4-[[2-(cyclohexylcarbamoyl)phenyl]carbamothioylamino]-4-oxobutanoate
CID 4934795
N-(2-phenylethyl)-2-[(2-propoxybenzoyl)carbamothioylamino]benzamide
CID 4948780
5-bromo-2-butoxy-N-[[2-(cyclohexylcarbamoyl)phenyl]carbamothioyl]benzamide
CID 17350455
2-(acetylcarbamothioylamino)-N-cyclohexylbenzamide
CID 1226733
N-[[4-(cyclohexylcarbamoyl)phenyl]carbamothioyl]-2-(2-methoxyethoxy)benzamide
CID 28587947

Frequently Asked Questions

What is the IUPAC name of N-cyclohexyl-2-[[2-(2-phenylethoxy)benzoyl]carbamothioylamino]benzamide?
The IUPAC name of N-cyclohexyl-2-[[2-(2-phenylethoxy)benzoyl]carbamothioylamino]benzamide (CID 19628457) is N-cyclohexyl-2-[[2-(2-phenylethoxy)benzoyl]carbamothioylamino]benzamide.
What is the SMILES notation for N-cyclohexyl-2-[[2-(2-phenylethoxy)benzoyl]carbamothioylamino]benzamide?
The canonical SMILES for N-cyclohexyl-2-[[2-(2-phenylethoxy)benzoyl]carbamothioylamino]benzamide is O=C(NC1CCCCC1)c1ccccc1NC(=S)NC(=O)c1ccccc1OCCc1ccccc1.
What is the InChIKey of N-cyclohexyl-2-[[2-(2-phenylethoxy)benzoyl]carbamothioylamino]benzamide?
The InChIKey is SSVHAOBPBVPVQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31N3O3S/c33-27(30-22-13-5-2-6-14-22)23-15-7-9-17-25(23)31-29(36)32-28(34)24-16-8-10-18-26(24)35-20-19-21-11-3-1-4-12-21/h1,3-4,7-12,15-18,22H,2,5-6,13-14,19-20H2,(H,30,33)(H2,31,32,34,36).
What are the key properties of N-cyclohexyl-2-[[2-(2-phenylethoxy)benzoyl]carbamothioylamino]benzamide?
N-cyclohexyl-2-[[2-(2-phenylethoxy)benzoyl]carbamothioylamino]benzamide has a molecular weight of 501.65 g/mol, XLogP of 5.50, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclohexyl-2-[[2-(2-phenylethoxy)benzoyl]carbamothioylamino]benzamide is sourced from PubChem (CID 19628457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).