1-(4-butylphenyl)-3-[(2R)-2-(dimethylamino)-2-(2-methoxyphenyl)ethyl]thiourea

C22H31N3OS — CID 8655031

IUPAC1-(4-butylphenyl)-3-[(2R)-2-(dimethylamino)-2-(2-methoxyphenyl)ethyl]thiourea
SMILESCCCCc1ccc(NC(=S)NC[C@@H](c2ccccc2OC)N(C)C)cc1
InChIInChI=1S/C22H31N3OS/c1-5-6-9-17-12-14-18(15-13-17)24-22(27)23-16-20(25(2)3)19-10-7-8-11-21(19)26-4/h7-8,10-15,20H,5-6,9,16H2,1-4H3,(H2,23,24,27)/t20-/m0/s1
InChIKeyZOWSHGQBLJLGRU-FQEVSTJZSA-N
MW385.58 g/mol
LogP4.63
Rot. Bonds9

About 1-(4-butylphenyl)-3-[(2R)-2-(dimethylamino)-2-(2-methoxyphenyl)ethyl]thiourea

1-(4-butylphenyl)-3-[(2R)-2-(dimethylamino)-2-(2-methoxyphenyl)ethyl]thiourea (PubChem CID 8655031) has the molecular formula C22H31N3OS and a molecular weight of 385.58 g/mol. Its IUPAC name is 1-(4-butylphenyl)-3-[(2R)-2-(dimethylamino)-2-(2-methoxyphenyl)ethyl]thiourea.

Molecular Properties

Compound Name1-(4-butylphenyl)-3-[(2R)-2-(dimethylamino)-2-(2-methoxyphenyl)ethyl]thiourea
PubChem CID8655031
Molecular FormulaC22H31N3OS
Molecular Weight385.58 g/mol
Exact Mass385.22
IUPAC Name1-(4-butylphenyl)-3-[(2R)-2-(dimethylamino)-2-(2-methoxyphenyl)ethyl]thiourea
SMILESCCCCc1ccc(NC(=S)NC[C@@H](c2ccccc2OC)N(C)C)cc1
InChIInChI=1S/C22H31N3OS/c1-5-6-9-17-12-14-18(15-13-17)24-22(27)23-16-20(25(2)3)19-10-7-8-11-21(19)26-4/h7-8,10-15,20H,5-6,9,16H2,1-4H3,(H2,23,24,27)/t20-/m0/s1
InChIKeyZOWSHGQBLJLGRU-FQEVSTJZSA-N
XLogP4.63
TPSA36.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.58
LogP ≤ 54.63
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

N-(4-methoxybenzyl)-N'-phenylthiourea
CID 773303
(5-Dimethylamino-2-methoxy-benzyl)-((2S,3S)-2-phenyl-piperidin-3-yl)-amine
CID 22879211
1-(2-Methoxyphenyl)-5-(2-phenylethyl)-1,3,5-triazinane-2-thione
CID 751683
1-Benzyl-3-(2-ethoxy-phenyl)-thiourea
CID 698382
1-Benzyl-3-(2-methoxyphenyl)thiourea
CID 797063
5-(2-methoxyphenyl)-3-phenyl-1H-imidazole-2-thione
CID 5019385
1-(2-methoxyphenyl)-5-phenyl-1H-imidazole-2-thiol
CID 4962043
1-Benzyl-3-(3-methoxyphenyl)thiourea
CID 698354
4-(4-methoxyphenyl)-N-phenylpiperazine-1-carbothioamide
CID 749205
1-(3-Methoxyphenyl)-5-(2-phenylethyl)-1,3,5-triazinane-2-thione
CID 751698
1,3-Dihydro-1-(2-(2-methylphenoxy)ethyl)-2H-benzimidazole-2-thione
CID 773461
1-(3-Fluorophenyl)-3-(4-methoxybenzyl)thiourea
CID 805681

Frequently Asked Questions

What is the IUPAC name of 1-(4-butylphenyl)-3-[(2R)-2-(dimethylamino)-2-(2-methoxyphenyl)ethyl]thiourea?
The IUPAC name of 1-(4-butylphenyl)-3-[(2R)-2-(dimethylamino)-2-(2-methoxyphenyl)ethyl]thiourea (CID 8655031) is 1-(4-butylphenyl)-3-[(2R)-2-(dimethylamino)-2-(2-methoxyphenyl)ethyl]thiourea.
What is the SMILES notation for 1-(4-butylphenyl)-3-[(2R)-2-(dimethylamino)-2-(2-methoxyphenyl)ethyl]thiourea?
The canonical SMILES for 1-(4-butylphenyl)-3-[(2R)-2-(dimethylamino)-2-(2-methoxyphenyl)ethyl]thiourea is CCCCc1ccc(NC(=S)NC[C@@H](c2ccccc2OC)N(C)C)cc1.
What is the InChIKey of 1-(4-butylphenyl)-3-[(2R)-2-(dimethylamino)-2-(2-methoxyphenyl)ethyl]thiourea?
The InChIKey is ZOWSHGQBLJLGRU-FQEVSTJZSA-N. The full InChI is InChI=1S/C22H31N3OS/c1-5-6-9-17-12-14-18(15-13-17)24-22(27)23-16-20(25(2)3)19-10-7-8-11-21(19)26-4/h7-8,10-15,20H,5-6,9,16H2,1-4H3,(H2,23,24,27)/t20-/m0/s1.
What are the key properties of 1-(4-butylphenyl)-3-[(2R)-2-(dimethylamino)-2-(2-methoxyphenyl)ethyl]thiourea?
1-(4-butylphenyl)-3-[(2R)-2-(dimethylamino)-2-(2-methoxyphenyl)ethyl]thiourea has a molecular weight of 385.58 g/mol, XLogP of 4.63, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-butylphenyl)-3-[(2R)-2-(dimethylamino)-2-(2-methoxyphenyl)ethyl]thiourea is sourced from PubChem (CID 8655031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).