1-[(2S)-2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]-3-(2-phenylethyl)thiourea

C20H27N3OS — CID 8771362

IUPAC1-[(2S)-2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]-3-(2-phenylethyl)thiourea
SMILESCOc1ccc([C@@H](CNC(=S)NCCc2ccccc2)N(C)C)cc1
InChIInChI=1S/C20H27N3OS/c1-23(2)19(17-9-11-18(24-3)12-10-17)15-22-20(25)21-14-13-16-7-5-4-6-8-16/h4-12,19H,13-15H2,1-3H3,(H2,21,22,25)/t19-/m1/s1
InChIKeyMDJHUURFSHWOCV-LJQANCHMSA-N
MW357.52 g/mol
LogP3.00
Rot. Bonds8

About 1-[(2S)-2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]-3-(2-phenylethyl)thiourea

1-[(2S)-2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]-3-(2-phenylethyl)thiourea (PubChem CID 8771362) has the molecular formula C20H27N3OS and a molecular weight of 357.52 g/mol. Its IUPAC name is 1-[(2S)-2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]-3-(2-phenylethyl)thiourea.

Molecular Properties

Compound Name1-[(2S)-2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]-3-(2-phenylethyl)thiourea
PubChem CID8771362
Molecular FormulaC20H27N3OS
Molecular Weight357.52 g/mol
Exact Mass357.19
IUPAC Name1-[(2S)-2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]-3-(2-phenylethyl)thiourea
SMILESCOc1ccc([C@@H](CNC(=S)NCCc2ccccc2)N(C)C)cc1
InChIInChI=1S/C20H27N3OS/c1-23(2)19(17-9-11-18(24-3)12-10-17)15-22-20(25)21-14-13-16-7-5-4-6-8-16/h4-12,19H,13-15H2,1-3H3,(H2,21,22,25)/t19-/m1/s1
InChIKeyMDJHUURFSHWOCV-LJQANCHMSA-N
XLogP3.00
TPSA36.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.52
LogP ≤ 53.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[2-(dimethylamino)-2-(2-methoxyphenyl)ethyl]-3-(2-phenylethyl)thiourea
CID 18275293
1-[(2R)-2-(diethylamino)-2-phenylethyl]-3-(2-phenylethyl)thiourea
CID 8696752
1-[(2S)-2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]-3-(2-methylphenyl)thiourea
CID 8681958
1-[(2S)-2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]-3-(4-propan-2-ylphenyl)thiourea
CID 8681969
1-(4-methoxyphenyl)-N,N-dimethyl-2-phenylethanamine
CID 24838118
1-[2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]-3-[2-(4-fluorophenyl)ethyl]-2-methylguanidine
CID 111229197
N-[2-(dimethylamino)-2-phenylethyl]-2-(4-methoxyphenyl)acetamide
CID 45001416
1-[(2R)-2-(diethylamino)-2-phenylethyl]-3-(4-methoxyphenyl)thiourea
CID 8656989
1-[2-(4-methoxyphenyl)ethyl]-3-[[3-[[2-(4-methoxyphenyl)ethylcarbamothioylamino]methyl]phenyl]methyl]thiourea
CID 16553986
N-[2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]-3-(2-hydroxyphenyl)propanamide
CID 134057068
1-[(2R)-2-(dimethylamino)-2-phenylethyl]-3-(4-ethoxyphenyl)thiourea
CID 7943967
[(1S)-2-(benzylcarbamothioylamino)-1-(4-methoxyphenyl)ethyl]-dimethylazanium
CID 8771351

Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]-3-(2-phenylethyl)thiourea?
The IUPAC name of 1-[(2S)-2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]-3-(2-phenylethyl)thiourea (CID 8771362) is 1-[(2S)-2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]-3-(2-phenylethyl)thiourea.
What is the SMILES notation for 1-[(2S)-2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]-3-(2-phenylethyl)thiourea?
The canonical SMILES for 1-[(2S)-2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]-3-(2-phenylethyl)thiourea is COc1ccc([C@@H](CNC(=S)NCCc2ccccc2)N(C)C)cc1.
What is the InChIKey of 1-[(2S)-2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]-3-(2-phenylethyl)thiourea?
The InChIKey is MDJHUURFSHWOCV-LJQANCHMSA-N. The full InChI is InChI=1S/C20H27N3OS/c1-23(2)19(17-9-11-18(24-3)12-10-17)15-22-20(25)21-14-13-16-7-5-4-6-8-16/h4-12,19H,13-15H2,1-3H3,(H2,21,22,25)/t19-/m1/s1.
What are the key properties of 1-[(2S)-2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]-3-(2-phenylethyl)thiourea?
1-[(2S)-2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]-3-(2-phenylethyl)thiourea has a molecular weight of 357.52 g/mol, XLogP of 3.00, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]-3-(2-phenylethyl)thiourea is sourced from PubChem (CID 8771362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).