1-[(2S)-2-(dimethylamino)-2-(4-ethylphenyl)ethyl]-3-(2,3-dimethylphenyl)thiourea

C21H29N3S — CID 8656397

IUPAC1-[(2S)-2-(dimethylamino)-2-(4-ethylphenyl)ethyl]-3-(2,3-dimethylphenyl)thiourea
SMILESCCc1ccc([C@@H](CNC(=S)Nc2cccc(C)c2C)N(C)C)cc1
InChIInChI=1S/C21H29N3S/c1-6-17-10-12-18(13-11-17)20(24(4)5)14-22-21(25)23-19-9-7-8-15(2)16(19)3/h7-13,20H,6,14H2,1-5H3,(H2,22,23,25)/t20-/m1/s1
InChIKeyVDEQZMCLSNIZRQ-HXUWFJFHSA-N
MW355.55 g/mol
LogP4.46
Rot. Bonds6

About 1-[(2S)-2-(dimethylamino)-2-(4-ethylphenyl)ethyl]-3-(2,3-dimethylphenyl)thiourea

1-[(2S)-2-(dimethylamino)-2-(4-ethylphenyl)ethyl]-3-(2,3-dimethylphenyl)thiourea (PubChem CID 8656397) has the molecular formula C21H29N3S and a molecular weight of 355.55 g/mol. Its IUPAC name is 1-[(2S)-2-(dimethylamino)-2-(4-ethylphenyl)ethyl]-3-(2,3-dimethylphenyl)thiourea.

Molecular Properties

Compound Name1-[(2S)-2-(dimethylamino)-2-(4-ethylphenyl)ethyl]-3-(2,3-dimethylphenyl)thiourea
PubChem CID8656397
Molecular FormulaC21H29N3S
Molecular Weight355.55 g/mol
Exact Mass355.21
IUPAC Name1-[(2S)-2-(dimethylamino)-2-(4-ethylphenyl)ethyl]-3-(2,3-dimethylphenyl)thiourea
SMILESCCc1ccc([C@@H](CNC(=S)Nc2cccc(C)c2C)N(C)C)cc1
InChIInChI=1S/C21H29N3S/c1-6-17-10-12-18(13-11-17)20(24(4)5)14-22-21(25)23-19-9-7-8-15(2)16(19)3/h7-13,20H,6,14H2,1-5H3,(H2,22,23,25)/t20-/m1/s1
InChIKeyVDEQZMCLSNIZRQ-HXUWFJFHSA-N
XLogP4.46
TPSA27.30 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.55
LogP ≤ 54.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-[(2S)-2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]-3-(2-methylphenyl)thiourea
CID 8681958
1-(2,3-dimethylphenyl)-3-ethylthiourea
CID 4930198
1-(2,2-diethoxyethyl)-3-(2,3-dimethylphenyl)thiourea
CID 4844611
1-(2,3-dimethylphenyl)-3-(2-hydroxy-2-phenylethyl)thiourea
CID 4160327
N-[2-(dimethylamino)-2-(4-ethylphenyl)ethyl]-2-methylbenzamide
CID 46422034
1-[(2R)-2-(dimethylamino)-2-(4-ethylphenyl)ethyl]-3-(4-ethoxyphenyl)thiourea
CID 8656372
1-[4-(difluoromethoxy)phenyl]-3-[(2R)-2-(dimethylamino)-2-(4-ethylphenyl)ethyl]thiourea
CID 8656417
1-[(2S)-2-(dimethylamino)-2-(4-ethylphenyl)ethyl]-3-(4-nitrophenyl)thiourea
CID 8656435
[(1S)-1-(2-chlorophenyl)-2-[(2,3-dimethylphenyl)carbamothioylamino]ethyl]-dimethylazanium
CID 8658749
3-(2,3-dimethylphenyl)-1-methyl-1-[(4-propan-2-ylphenyl)methyl]thiourea
CID 8681429
1-[2-(dimethylamino)-2-(4-ethylphenyl)ethyl]-3-(3-methylphenyl)urea
CID 24528872
1-(2,3-dimethylphenyl)-3-(ethylcarbamothioylamino)thiourea
CID 7941891

Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-2-(dimethylamino)-2-(4-ethylphenyl)ethyl]-3-(2,3-dimethylphenyl)thiourea?
The IUPAC name of 1-[(2S)-2-(dimethylamino)-2-(4-ethylphenyl)ethyl]-3-(2,3-dimethylphenyl)thiourea (CID 8656397) is 1-[(2S)-2-(dimethylamino)-2-(4-ethylphenyl)ethyl]-3-(2,3-dimethylphenyl)thiourea.
What is the SMILES notation for 1-[(2S)-2-(dimethylamino)-2-(4-ethylphenyl)ethyl]-3-(2,3-dimethylphenyl)thiourea?
The canonical SMILES for 1-[(2S)-2-(dimethylamino)-2-(4-ethylphenyl)ethyl]-3-(2,3-dimethylphenyl)thiourea is CCc1ccc([C@@H](CNC(=S)Nc2cccc(C)c2C)N(C)C)cc1.
What is the InChIKey of 1-[(2S)-2-(dimethylamino)-2-(4-ethylphenyl)ethyl]-3-(2,3-dimethylphenyl)thiourea?
The InChIKey is VDEQZMCLSNIZRQ-HXUWFJFHSA-N. The full InChI is InChI=1S/C21H29N3S/c1-6-17-10-12-18(13-11-17)20(24(4)5)14-22-21(25)23-19-9-7-8-15(2)16(19)3/h7-13,20H,6,14H2,1-5H3,(H2,22,23,25)/t20-/m1/s1.
What are the key properties of 1-[(2S)-2-(dimethylamino)-2-(4-ethylphenyl)ethyl]-3-(2,3-dimethylphenyl)thiourea?
1-[(2S)-2-(dimethylamino)-2-(4-ethylphenyl)ethyl]-3-(2,3-dimethylphenyl)thiourea has a molecular weight of 355.55 g/mol, XLogP of 4.46, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-2-(dimethylamino)-2-(4-ethylphenyl)ethyl]-3-(2,3-dimethylphenyl)thiourea is sourced from PubChem (CID 8656397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).