1-benzyl-1-[(2,5-dimethoxyphenyl)methyl]-3-[(1S)-1-phenylethyl]thiourea

C25H28N2O2S — CID 40599331

IUPAC1-benzyl-1-[(2,5-dimethoxyphenyl)methyl]-3-[(1S)-1-phenylethyl]thiourea
SMILESCOc1ccc(OC)c(CN(Cc2ccccc2)C(=S)N[C@@H](C)c2ccccc2)c1
InChIInChI=1S/C25H28N2O2S/c1-19(21-12-8-5-9-13-21)26-25(30)27(17-20-10-6-4-7-11-20)18-22-16-23(28-2)14-15-24(22)29-3/h4-16,19H,17-18H2,1-3H3,(H,26,30)/t19-/m0/s1
InChIKeyNYXLYOUCNSTGMK-IBGZPJMESA-N
MW420.58 g/mol
LogP5.34
Rot. Bonds8

About 1-benzyl-1-[(2,5-dimethoxyphenyl)methyl]-3-[(1S)-1-phenylethyl]thiourea

1-benzyl-1-[(2,5-dimethoxyphenyl)methyl]-3-[(1S)-1-phenylethyl]thiourea (PubChem CID 40599331) has the molecular formula C25H28N2O2S and a molecular weight of 420.58 g/mol. Its IUPAC name is 1-benzyl-1-[(2,5-dimethoxyphenyl)methyl]-3-[(1S)-1-phenylethyl]thiourea.

Molecular Properties

Compound Name1-benzyl-1-[(2,5-dimethoxyphenyl)methyl]-3-[(1S)-1-phenylethyl]thiourea
PubChem CID40599331
Molecular FormulaC25H28N2O2S
Molecular Weight420.58 g/mol
Exact Mass420.19
IUPAC Name1-benzyl-1-[(2,5-dimethoxyphenyl)methyl]-3-[(1S)-1-phenylethyl]thiourea
SMILESCOc1ccc(OC)c(CN(Cc2ccccc2)C(=S)N[C@@H](C)c2ccccc2)c1
InChIInChI=1S/C25H28N2O2S/c1-19(21-12-8-5-9-13-21)26-25(30)27(17-20-10-6-4-7-11-20)18-22-16-23(28-2)14-15-24(22)29-3/h4-16,19H,17-18H2,1-3H3,(H,26,30)/t19-/m0/s1
InChIKeyNYXLYOUCNSTGMK-IBGZPJMESA-N
XLogP5.34
TPSA33.73 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.58
LogP ≤ 55.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[(7-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-1-[(4-methoxyphenyl)methyl]-3-[(1R)-1-phenylethyl]thiourea
CID 1141326
1-benzyl-1-[(3,4-dichlorophenyl)methyl]-3-[(1R)-1-phenylethyl]thiourea
CID 29039412
1-[(4-methoxyphenyl)methyl]-1-[(8-methyl-2-oxo-1H-quinolin-3-yl)methyl]-3-[(1S)-1-phenylethyl]thiourea
CID 1141067
1-[(4-methoxyphenyl)methyl]-1-[(7-oxo-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-8-yl)methyl]-3-[(1S)-1-phenylethyl]thiourea
CID 1146535
1-[3-(dimethylamino)propyl]-1-[(7-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-[(1S)-1-phenylethyl]thiourea
CID 40602230
1-benzyl-3-(2,4-dimethoxyphenyl)-1-(2-methylpropyl)thiourea
CID 4110555
3-[benzyl-[(2,4-dimethoxyphenyl)carbamoyl]amino]-N-(1-phenylethyl)propanamide
CID 42699861
1-(2-hydroxyethyl)-1-[(6-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-(1-phenylethyl)thiourea
CID 3172273
1-(1,3-benzodioxol-5-ylmethyl)-1-[(6,7-dimethoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-[(1R)-1-phenylethyl]thiourea
CID 1149946
1-(3-hydroxypropyl)-1-[(6-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-[(1S)-1-phenylethyl]thiourea
CID 7108657
1-benzyl-3-ethyl-1-[(4-methoxyphenyl)methyl]thiourea
CID 17385327
N-[(1S)-1-(2,5-dimethoxyphenyl)ethyl]-2-phenylacetamide
CID 40553494

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-1-[(2,5-dimethoxyphenyl)methyl]-3-[(1S)-1-phenylethyl]thiourea?
The IUPAC name of 1-benzyl-1-[(2,5-dimethoxyphenyl)methyl]-3-[(1S)-1-phenylethyl]thiourea (CID 40599331) is 1-benzyl-1-[(2,5-dimethoxyphenyl)methyl]-3-[(1S)-1-phenylethyl]thiourea.
What is the SMILES notation for 1-benzyl-1-[(2,5-dimethoxyphenyl)methyl]-3-[(1S)-1-phenylethyl]thiourea?
The canonical SMILES for 1-benzyl-1-[(2,5-dimethoxyphenyl)methyl]-3-[(1S)-1-phenylethyl]thiourea is COc1ccc(OC)c(CN(Cc2ccccc2)C(=S)N[C@@H](C)c2ccccc2)c1.
What is the InChIKey of 1-benzyl-1-[(2,5-dimethoxyphenyl)methyl]-3-[(1S)-1-phenylethyl]thiourea?
The InChIKey is NYXLYOUCNSTGMK-IBGZPJMESA-N. The full InChI is InChI=1S/C25H28N2O2S/c1-19(21-12-8-5-9-13-21)26-25(30)27(17-20-10-6-4-7-11-20)18-22-16-23(28-2)14-15-24(22)29-3/h4-16,19H,17-18H2,1-3H3,(H,26,30)/t19-/m0/s1.
What are the key properties of 1-benzyl-1-[(2,5-dimethoxyphenyl)methyl]-3-[(1S)-1-phenylethyl]thiourea?
1-benzyl-1-[(2,5-dimethoxyphenyl)methyl]-3-[(1S)-1-phenylethyl]thiourea has a molecular weight of 420.58 g/mol, XLogP of 5.34, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-1-[(2,5-dimethoxyphenyl)methyl]-3-[(1S)-1-phenylethyl]thiourea is sourced from PubChem (CID 40599331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).