N-[2-[(4-chlorophenyl)carbamothioylamino]ethyl]-N-[(3-methoxy-4-phenylmethoxyphenyl)methyl]-2-methylpropanamide

C28H32ClN3O3S — CID 86601022

IUPACN-[2-[(4-chlorophenyl)carbamothioylamino]ethyl]-N-[(3-methoxy-4-phenylmethoxyphenyl)methyl]-2-methylpropanamide
SMILESCOc1cc(CN(CCNC(=S)Nc2ccc(Cl)cc2)C(=O)C(C)C)ccc1OCc1ccccc1
InChIInChI=1S/C28H32ClN3O3S/c1-20(2)27(33)32(16-15-30-28(36)31-24-12-10-23(29)11-13-24)18-22-9-14-25(26(17-22)34-3)35-19-21-7-5-4-6-8-21/h4-14,17,20H,15-16,18-19H2,1-3H3,(H2,30,31,36)
InChIKeyWDTAMULYYLJIMI-UHFFFAOYSA-N
MW526.10 g/mol
LogP5.90
Rot. Bonds11

About N-[2-[(4-chlorophenyl)carbamothioylamino]ethyl]-N-[(3-methoxy-4-phenylmethoxyphenyl)methyl]-2-methylpropanamide

N-[2-[(4-chlorophenyl)carbamothioylamino]ethyl]-N-[(3-methoxy-4-phenylmethoxyphenyl)methyl]-2-methylpropanamide (PubChem CID 86601022) has the molecular formula C28H32ClN3O3S and a molecular weight of 526.10 g/mol. Its IUPAC name is N-[2-[(4-chlorophenyl)carbamothioylamino]ethyl]-N-[(3-methoxy-4-phenylmethoxyphenyl)methyl]-2-methylpropanamide.

Molecular Properties

Compound NameN-[2-[(4-chlorophenyl)carbamothioylamino]ethyl]-N-[(3-methoxy-4-phenylmethoxyphenyl)methyl]-2-methylpropanamide
PubChem CID86601022
Molecular FormulaC28H32ClN3O3S
Molecular Weight526.10 g/mol
Exact Mass525.19
IUPAC NameN-[2-[(4-chlorophenyl)carbamothioylamino]ethyl]-N-[(3-methoxy-4-phenylmethoxyphenyl)methyl]-2-methylpropanamide
SMILESCOc1cc(CN(CCNC(=S)Nc2ccc(Cl)cc2)C(=O)C(C)C)ccc1OCc1ccccc1
InChIInChI=1S/C28H32ClN3O3S/c1-20(2)27(33)32(16-15-30-28(36)31-24-12-10-23(29)11-13-24)18-22-9-14-25(26(17-22)34-3)35-19-21-7-5-4-6-8-21/h4-14,17,20H,15-16,18-19H2,1-3H3,(H2,30,31,36)
InChIKeyWDTAMULYYLJIMI-UHFFFAOYSA-N
XLogP5.90
TPSA62.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.10
LogP ≤ 55.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-butan-2-yl-1-[(3-methoxy-4-phenylmethoxyphenyl)methyl]-3-(4-methylphenyl)urea
CID 42708378
2-chloro-N-(3,3-diphenylpropyl)-N-[(3-methoxy-4-phenylmethoxyphenyl)methyl]-2-phenylacetamide
CID 42704911
1-(2-aminoethyl)-3-benzyl-1-[(3-methoxy-4-phenylmethoxyphenyl)methyl]urea
CID 71175731
benzyl N-(2-aminoethyl)-N-[(3-methoxy-4-phenylmethoxyphenyl)methyl]carbamate
CID 71214789
N-butyl-2-ethyl-N-[(3-methoxy-4-phenylmethoxyphenyl)methyl]hexanamide
CID 42705071
1,3-dibutyl-1-[(3-methoxy-4-phenylmethoxyphenyl)methyl]urea
CID 42705085
tert-butyl N-[2-[[2-(4-fluorophenyl)acetyl]-[(3-methoxy-4-phenylmethoxyphenyl)methyl]amino]ethyl]carbamate
CID 11713374
(2S)-2-[(3-methoxy-4-phenylmethoxyphenyl)methyl-methylamino]-N-methylpropanamide
CID 8694047
3-benzyl-1-butan-2-yl-1-[(3-methoxy-4-phenylmethoxyphenyl)methyl]urea
CID 42708379
(2S)-2-[[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methylamino]-3-methylbutanoic acid
CID 99123787
N-(4-fluorophenyl)-2-[(3-methoxy-4-phenylmethoxyphenyl)methyl-methylamino]acetamide
CID 9434497
N-benzyl-2-chloro-N-[(4-methoxy-3-phenylmethoxyphenyl)methyl]benzamide
CID 42701860

Frequently Asked Questions

What is the IUPAC name of N-[2-[(4-chlorophenyl)carbamothioylamino]ethyl]-N-[(3-methoxy-4-phenylmethoxyphenyl)methyl]-2-methylpropanamide?
The IUPAC name of N-[2-[(4-chlorophenyl)carbamothioylamino]ethyl]-N-[(3-methoxy-4-phenylmethoxyphenyl)methyl]-2-methylpropanamide (CID 86601022) is N-[2-[(4-chlorophenyl)carbamothioylamino]ethyl]-N-[(3-methoxy-4-phenylmethoxyphenyl)methyl]-2-methylpropanamide.
What is the SMILES notation for N-[2-[(4-chlorophenyl)carbamothioylamino]ethyl]-N-[(3-methoxy-4-phenylmethoxyphenyl)methyl]-2-methylpropanamide?
The canonical SMILES for N-[2-[(4-chlorophenyl)carbamothioylamino]ethyl]-N-[(3-methoxy-4-phenylmethoxyphenyl)methyl]-2-methylpropanamide is COc1cc(CN(CCNC(=S)Nc2ccc(Cl)cc2)C(=O)C(C)C)ccc1OCc1ccccc1.
What is the InChIKey of N-[2-[(4-chlorophenyl)carbamothioylamino]ethyl]-N-[(3-methoxy-4-phenylmethoxyphenyl)methyl]-2-methylpropanamide?
The InChIKey is WDTAMULYYLJIMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32ClN3O3S/c1-20(2)27(33)32(16-15-30-28(36)31-24-12-10-23(29)11-13-24)18-22-9-14-25(26(17-22)34-3)35-19-21-7-5-4-6-8-21/h4-14,17,20H,15-16,18-19H2,1-3H3,(H2,30,31,36).
What are the key properties of N-[2-[(4-chlorophenyl)carbamothioylamino]ethyl]-N-[(3-methoxy-4-phenylmethoxyphenyl)methyl]-2-methylpropanamide?
N-[2-[(4-chlorophenyl)carbamothioylamino]ethyl]-N-[(3-methoxy-4-phenylmethoxyphenyl)methyl]-2-methylpropanamide has a molecular weight of 526.10 g/mol, XLogP of 5.90, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(4-chlorophenyl)carbamothioylamino]ethyl]-N-[(3-methoxy-4-phenylmethoxyphenyl)methyl]-2-methylpropanamide is sourced from PubChem (CID 86601022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).