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

C21H29N3OS — CID 8681969

IUPAC1-[(2S)-2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]-3-(4-propan-2-ylphenyl)thiourea
SMILESCOc1ccc([C@@H](CNC(=S)Nc2ccc(C(C)C)cc2)N(C)C)cc1
InChIInChI=1S/C21H29N3OS/c1-15(2)16-6-10-18(11-7-16)23-21(26)22-14-20(24(3)4)17-8-12-19(25-5)13-9-17/h6-13,15,20H,14H2,1-5H3,(H2,22,23,26)/t20-/m1/s1
InChIKeyFWFIFJJYYUPVKZ-HXUWFJFHSA-N
MW371.55 g/mol
LogP4.41
Rot. Bonds7

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

1-[(2S)-2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]-3-(4-propan-2-ylphenyl)thiourea (PubChem CID 8681969) has the molecular formula C21H29N3OS and a molecular weight of 371.55 g/mol. Its IUPAC name is 1-[(2S)-2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]-3-(4-propan-2-ylphenyl)thiourea.

Molecular Properties

Compound Name1-[(2S)-2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]-3-(4-propan-2-ylphenyl)thiourea
PubChem CID8681969
Molecular FormulaC21H29N3OS
Molecular Weight371.55 g/mol
Exact Mass371.20
IUPAC Name1-[(2S)-2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]-3-(4-propan-2-ylphenyl)thiourea
SMILESCOc1ccc([C@@H](CNC(=S)Nc2ccc(C(C)C)cc2)N(C)C)cc1
InChIInChI=1S/C21H29N3OS/c1-15(2)16-6-10-18(11-7-16)23-21(26)22-14-20(24(3)4)17-8-12-19(25-5)13-9-17/h6-13,15,20H,14H2,1-5H3,(H2,22,23,26)/t20-/m1/s1
InChIKeyFWFIFJJYYUPVKZ-HXUWFJFHSA-N
XLogP4.41
TPSA36.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.55
LogP ≤ 54.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 1-[(2S)-2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]-3-(4-propan-2-ylphenyl)thiourea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[(4-methoxyphenyl)methyl]-3-(4-propan-2-ylphenyl)thiourea
CID 972265
1-[(2R)-2-(diethylamino)-2-phenylethyl]-3-(4-methoxyphenyl)thiourea
CID 8656989
1-[(2S)-2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]-3-(2-methylphenyl)thiourea
CID 8681958
1-[(2R)-2-(dimethylamino)-2-(4-ethylphenyl)ethyl]-3-(4-ethoxyphenyl)thiourea
CID 8656372
1-(4-chlorophenyl)-3-[2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]urea
CID 43001414
1-[(2R)-2-(dimethylamino)-2-phenylethyl]-3-(4-ethoxyphenyl)thiourea
CID 7943967
1-[4-(difluoromethoxy)phenyl]-3-[(2R)-2-(dimethylamino)-2-(4-ethylphenyl)ethyl]thiourea
CID 8656417
1-[(2S)-2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]-3-(2-phenylethyl)thiourea
CID 8771362
1-[4-(difluoromethoxy)phenyl]-3-[(2R)-2-(dimethylamino)-2-(3-methoxyphenyl)ethyl]thiourea
CID 8656322
1-[3-(4-methoxyphenyl)sulfanylpropyl]-3-(4-propan-2-ylphenyl)thiourea
CID 100755456
1-(2-chloro-5-nitrophenyl)-3-[(2R)-2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]thiourea
CID 8771421
1-(3-chloro-4-fluorophenyl)-3-[2-(dimethylamino)-2-(4-ethoxyphenyl)ethyl]thiourea
CID 21008720

Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]-3-(4-propan-2-ylphenyl)thiourea?
The IUPAC name of 1-[(2S)-2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]-3-(4-propan-2-ylphenyl)thiourea (CID 8681969) is 1-[(2S)-2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]-3-(4-propan-2-ylphenyl)thiourea.
What is the SMILES notation for 1-[(2S)-2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]-3-(4-propan-2-ylphenyl)thiourea?
The canonical SMILES for 1-[(2S)-2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]-3-(4-propan-2-ylphenyl)thiourea is COc1ccc([C@@H](CNC(=S)Nc2ccc(C(C)C)cc2)N(C)C)cc1.
What is the InChIKey of 1-[(2S)-2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]-3-(4-propan-2-ylphenyl)thiourea?
The InChIKey is FWFIFJJYYUPVKZ-HXUWFJFHSA-N. The full InChI is InChI=1S/C21H29N3OS/c1-15(2)16-6-10-18(11-7-16)23-21(26)22-14-20(24(3)4)17-8-12-19(25-5)13-9-17/h6-13,15,20H,14H2,1-5H3,(H2,22,23,26)/t20-/m1/s1.
What are the key properties of 1-[(2S)-2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]-3-(4-propan-2-ylphenyl)thiourea?
1-[(2S)-2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]-3-(4-propan-2-ylphenyl)thiourea has a molecular weight of 371.55 g/mol, XLogP of 4.41, 7 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-(4-propan-2-ylphenyl)thiourea is sourced from PubChem (CID 8681969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).