2-[[4-(2-phenylethoxy)benzoyl]carbamothioylamino]-N-(2-phenylethyl)benzamide

C31H29N3O3S — CID 4956940

IUPAC2-[[4-(2-phenylethoxy)benzoyl]carbamothioylamino]-N-(2-phenylethyl)benzamide
SMILESO=C(NC(=S)Nc1ccccc1C(=O)NCCc1ccccc1)c1ccc(OCCc2ccccc2)cc1
InChIInChI=1S/C31H29N3O3S/c35-29(25-15-17-26(18-16-25)37-22-20-24-11-5-2-6-12-24)34-31(38)33-28-14-8-7-13-27(28)30(36)32-21-19-23-9-3-1-4-10-23/h1-18H,19-22H2,(H,32,36)(H2,33,34,35,38)
InChIKeyMKTJNNFRZHGXJL-UHFFFAOYSA-N
MW523.66 g/mol
LogP5.41
Rot. Bonds10

About 2-[[4-(2-phenylethoxy)benzoyl]carbamothioylamino]-N-(2-phenylethyl)benzamide

2-[[4-(2-phenylethoxy)benzoyl]carbamothioylamino]-N-(2-phenylethyl)benzamide (PubChem CID 4956940) has the molecular formula C31H29N3O3S and a molecular weight of 523.66 g/mol. Its IUPAC name is 2-[[4-(2-phenylethoxy)benzoyl]carbamothioylamino]-N-(2-phenylethyl)benzamide.

Molecular Properties

Compound Name2-[[4-(2-phenylethoxy)benzoyl]carbamothioylamino]-N-(2-phenylethyl)benzamide
PubChem CID4956940
Molecular FormulaC31H29N3O3S
Molecular Weight523.66 g/mol
Exact Mass523.19
IUPAC Name2-[[4-(2-phenylethoxy)benzoyl]carbamothioylamino]-N-(2-phenylethyl)benzamide
SMILESO=C(NC(=S)Nc1ccccc1C(=O)NCCc1ccccc1)c1ccc(OCCc2ccccc2)cc1
InChIInChI=1S/C31H29N3O3S/c35-29(25-15-17-26(18-16-25)37-22-20-24-11-5-2-6-12-24)34-31(38)33-28-14-8-7-13-27(28)30(36)32-21-19-23-9-3-1-4-10-23/h1-18H,19-22H2,(H,32,36)(H2,33,34,35,38)
InChIKeyMKTJNNFRZHGXJL-UHFFFAOYSA-N
XLogP5.41
TPSA79.46 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.66
LogP ≤ 55.41
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-phenyl-2-[[4-(2-phenylethoxy)benzoyl]carbamothioylamino]benzamide
CID 4956837
N,N-dimethyl-2-[[4-(2-phenylethoxy)benzoyl]carbamothioylamino]benzamide
CID 4956970
N-(2-hydroxyethyl)-2-[[4-(2-phenoxyethoxy)benzoyl]carbamothioylamino]benzamide
CID 17351324
2-[(4-butoxybenzoyl)carbamothioylamino]-N-butylbenzamide
CID 17149493
N-(2-hydroxyethyl)-2-[(4-propoxybenzoyl)carbamothioylamino]benzamide
CID 17351313
N-(phenylcarbamothioyl)-4-(2-phenylethoxy)benzamide
CID 4956814
2-[(4-methoxybenzoyl)amino]-N-(2-phenylethyl)benzamide
CID 2193182
2-[(4-hexoxybenzoyl)carbamothioylamino]-N-(2-hydroxyethyl)benzamide
CID 17351308
N-[(3-chloro-2-methylphenyl)carbamothioyl]-4-(2-phenylethoxy)benzamide
CID 4956849
N-(2-phenylethyl)-2-[(2-propoxybenzoyl)carbamothioylamino]benzamide
CID 4948780
methyl 2-[[4-(2-phenoxyethoxy)benzoyl]carbamothioylamino]benzoate
CID 4953056
N-methyl-2-[[4-(2-phenylethoxy)benzoyl]amino]benzamide
CID 17354045

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(2-phenylethoxy)benzoyl]carbamothioylamino]-N-(2-phenylethyl)benzamide?
The IUPAC name of 2-[[4-(2-phenylethoxy)benzoyl]carbamothioylamino]-N-(2-phenylethyl)benzamide (CID 4956940) is 2-[[4-(2-phenylethoxy)benzoyl]carbamothioylamino]-N-(2-phenylethyl)benzamide.
What is the SMILES notation for 2-[[4-(2-phenylethoxy)benzoyl]carbamothioylamino]-N-(2-phenylethyl)benzamide?
The canonical SMILES for 2-[[4-(2-phenylethoxy)benzoyl]carbamothioylamino]-N-(2-phenylethyl)benzamide is O=C(NC(=S)Nc1ccccc1C(=O)NCCc1ccccc1)c1ccc(OCCc2ccccc2)cc1.
What is the InChIKey of 2-[[4-(2-phenylethoxy)benzoyl]carbamothioylamino]-N-(2-phenylethyl)benzamide?
The InChIKey is MKTJNNFRZHGXJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H29N3O3S/c35-29(25-15-17-26(18-16-25)37-22-20-24-11-5-2-6-12-24)34-31(38)33-28-14-8-7-13-27(28)30(36)32-21-19-23-9-3-1-4-10-23/h1-18H,19-22H2,(H,32,36)(H2,33,34,35,38).
What are the key properties of 2-[[4-(2-phenylethoxy)benzoyl]carbamothioylamino]-N-(2-phenylethyl)benzamide?
2-[[4-(2-phenylethoxy)benzoyl]carbamothioylamino]-N-(2-phenylethyl)benzamide has a molecular weight of 523.66 g/mol, XLogP of 5.41, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(2-phenylethoxy)benzoyl]carbamothioylamino]-N-(2-phenylethyl)benzamide is sourced from PubChem (CID 4956940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).