1-benzyl-1-[(3,4-dichlorophenyl)methyl]-3-[(1R)-1-phenylethyl]thiourea

C23H22Cl2N2S — CID 29039412

IUPAC1-benzyl-1-[(3,4-dichlorophenyl)methyl]-3-[(1R)-1-phenylethyl]thiourea
SMILESC[C@@H](NC(=S)N(Cc1ccccc1)Cc1ccc(Cl)c(Cl)c1)c1ccccc1
InChIInChI=1S/C23H22Cl2N2S/c1-17(20-10-6-3-7-11-20)26-23(28)27(15-18-8-4-2-5-9-18)16-19-12-13-21(24)22(25)14-19/h2-14,17H,15-16H2,1H3,(H,26,28)/t17-/m1/s1
InChIKeyRNOQTNJERDENNQ-QGZVFWFLSA-N
MW429.42 g/mol
LogP6.63
Rot. Bonds6

About 1-benzyl-1-[(3,4-dichlorophenyl)methyl]-3-[(1R)-1-phenylethyl]thiourea

1-benzyl-1-[(3,4-dichlorophenyl)methyl]-3-[(1R)-1-phenylethyl]thiourea (PubChem CID 29039412) has the molecular formula C23H22Cl2N2S and a molecular weight of 429.42 g/mol. Its IUPAC name is 1-benzyl-1-[(3,4-dichlorophenyl)methyl]-3-[(1R)-1-phenylethyl]thiourea.

Molecular Properties

Compound Name1-benzyl-1-[(3,4-dichlorophenyl)methyl]-3-[(1R)-1-phenylethyl]thiourea
PubChem CID29039412
Molecular FormulaC23H22Cl2N2S
Molecular Weight429.42 g/mol
Exact Mass428.09
IUPAC Name1-benzyl-1-[(3,4-dichlorophenyl)methyl]-3-[(1R)-1-phenylethyl]thiourea
SMILESC[C@@H](NC(=S)N(Cc1ccccc1)Cc1ccc(Cl)c(Cl)c1)c1ccccc1
InChIInChI=1S/C23H22Cl2N2S/c1-17(20-10-6-3-7-11-20)26-23(28)27(15-18-8-4-2-5-9-18)16-19-12-13-21(24)22(25)14-19/h2-14,17H,15-16H2,1H3,(H,26,28)/t17-/m1/s1
InChIKeyRNOQTNJERDENNQ-QGZVFWFLSA-N
XLogP6.63
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.42
LogP ≤ 56.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-benzyl-1-[(2,5-dimethoxyphenyl)methyl]-3-[(1S)-1-phenylethyl]thiourea
CID 40599331
1-[(4-chlorophenyl)methyl]-1-(3-morpholin-4-ylpropyl)-3-(1-phenylethyl)thiourea
CID 4049600
1-[(5,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-[(4-fluorophenyl)methyl]-3-[(1S)-1-phenylethyl]thiourea
CID 40605362
1-[(4-chloro-1-methylpyrazol-5-yl)methyl]-1-methyl-3-(1-phenylethyl)thiourea
CID 19465006
1-[(4-fluorophenyl)methyl]-1-[(7-methyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(1-phenylethyl)thiourea
CID 3171320
1-benzyl-1-[[3-(2-phenylethynyl)phenyl]methyl]-3-propan-2-ylthiourea
CID 53320206
1-[(6-ethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-[(4-fluorophenyl)methyl]-3-[(1R)-1-phenylethyl]thiourea
CID 40595015
1-benzyl-3-(3,4-dichlorophenyl)-1-[(2-ethoxyphenyl)methyl]thiourea
CID 22781843
3,4-dichloro-N-(1-phenylethyl)aniline
CID 43082168
1-[(4-methoxyphenyl)methyl]-1-[(8-methyl-2-oxo-1H-quinolin-3-yl)methyl]-3-[(1S)-1-phenylethyl]thiourea
CID 1141067
1-[(3,4-dichlorophenyl)methyl]-N-[(1R)-1-phenylethyl]piperidin-1-ium-4-carboxamide
CID 7324238
N-(3,4-dichlorophenyl)-2-[methyl-[2-oxo-2-[[(1R)-1-phenylethyl]amino]ethyl]amino]acetamide
CID 9198212

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-1-[(3,4-dichlorophenyl)methyl]-3-[(1R)-1-phenylethyl]thiourea?
The IUPAC name of 1-benzyl-1-[(3,4-dichlorophenyl)methyl]-3-[(1R)-1-phenylethyl]thiourea (CID 29039412) is 1-benzyl-1-[(3,4-dichlorophenyl)methyl]-3-[(1R)-1-phenylethyl]thiourea.
What is the SMILES notation for 1-benzyl-1-[(3,4-dichlorophenyl)methyl]-3-[(1R)-1-phenylethyl]thiourea?
The canonical SMILES for 1-benzyl-1-[(3,4-dichlorophenyl)methyl]-3-[(1R)-1-phenylethyl]thiourea is C[C@@H](NC(=S)N(Cc1ccccc1)Cc1ccc(Cl)c(Cl)c1)c1ccccc1.
What is the InChIKey of 1-benzyl-1-[(3,4-dichlorophenyl)methyl]-3-[(1R)-1-phenylethyl]thiourea?
The InChIKey is RNOQTNJERDENNQ-QGZVFWFLSA-N. The full InChI is InChI=1S/C23H22Cl2N2S/c1-17(20-10-6-3-7-11-20)26-23(28)27(15-18-8-4-2-5-9-18)16-19-12-13-21(24)22(25)14-19/h2-14,17H,15-16H2,1H3,(H,26,28)/t17-/m1/s1.
What are the key properties of 1-benzyl-1-[(3,4-dichlorophenyl)methyl]-3-[(1R)-1-phenylethyl]thiourea?
1-benzyl-1-[(3,4-dichlorophenyl)methyl]-3-[(1R)-1-phenylethyl]thiourea has a molecular weight of 429.42 g/mol, XLogP of 6.63, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-1-[(3,4-dichlorophenyl)methyl]-3-[(1R)-1-phenylethyl]thiourea is sourced from PubChem (CID 29039412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).