1-[(1S)-1-(2,4-dimethylphenyl)propyl]-3-(2-ethoxyphenyl)thiourea

C20H26N2OS — CID 100732266

IUPAC1-[(1S)-1-(2,4-dimethylphenyl)propyl]-3-(2-ethoxyphenyl)thiourea
SMILESCCOc1ccccc1NC(=S)N[C@@H](CC)c1ccc(C)cc1C
InChIInChI=1S/C20H26N2OS/c1-5-17(16-12-11-14(3)13-15(16)4)21-20(24)22-18-9-7-8-10-19(18)23-6-2/h7-13,17H,5-6H2,1-4H3,(H2,21,22,24)/t17-/m0/s1
InChIKeyXNXZTTLBCBSKRS-KRWDZBQOSA-N
MW342.51 g/mol
LogP5.14
Rot. Bonds6

About 1-[(1S)-1-(2,4-dimethylphenyl)propyl]-3-(2-ethoxyphenyl)thiourea

1-[(1S)-1-(2,4-dimethylphenyl)propyl]-3-(2-ethoxyphenyl)thiourea (PubChem CID 100732266) has the molecular formula C20H26N2OS and a molecular weight of 342.51 g/mol. Its IUPAC name is 1-[(1S)-1-(2,4-dimethylphenyl)propyl]-3-(2-ethoxyphenyl)thiourea.

Molecular Properties

Compound Name1-[(1S)-1-(2,4-dimethylphenyl)propyl]-3-(2-ethoxyphenyl)thiourea
PubChem CID100732266
Molecular FormulaC20H26N2OS
Molecular Weight342.51 g/mol
Exact Mass342.18
IUPAC Name1-[(1S)-1-(2,4-dimethylphenyl)propyl]-3-(2-ethoxyphenyl)thiourea
SMILESCCOc1ccccc1NC(=S)N[C@@H](CC)c1ccc(C)cc1C
InChIInChI=1S/C20H26N2OS/c1-5-17(16-12-11-14(3)13-15(16)4)21-20(24)22-18-9-7-8-10-19(18)23-6-2/h7-13,17H,5-6H2,1-4H3,(H2,21,22,24)/t17-/m0/s1
InChIKeyXNXZTTLBCBSKRS-KRWDZBQOSA-N
XLogP5.14
TPSA33.29 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500342.51
LogP ≤ 55.14
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-(2,4-dimethylphenyl)-3-[(1R)-1-(2-methylphenyl)propyl]thiourea
CID 100744632
1-[(1S)-1-(3,4-dimethoxyphenyl)propyl]-3-(2-ethoxyphenyl)thiourea
CID 100733626
ethyl 4-[[(1S)-1-(2,4-dimethylphenyl)propyl]carbamothioylamino]-3-methylbenzoate
CID 100732969
1-[(1S)-1-(2,4-dimethylphenyl)propyl]-3-(8-methoxyquinolin-5-yl)thiourea
CID 100733406
1-(2-ethoxyphenyl)-3-[1-(4-methoxyphenyl)propyl]thiourea
CID 133215505
1-(2,6-difluorophenyl)-3-[(1S)-1-(2,4-dimethylphenyl)propyl]thiourea
CID 100732775
1-[1-(2,4-dimethylphenyl)ethyl]-3-(2-methoxyphenyl)thiourea
CID 19675228
1-[2-(difluoromethoxy)-5-methylphenyl]-3-(2-ethoxyphenyl)thiourea
CID 2205575
1-(2-ethoxyphenyl)-3-[1-(2-methylphenyl)ethyl]thiourea
CID 133207092
1-[(3,5-dimethylphenyl)methyl]-3-(2-ethoxyphenyl)thiourea
CID 3837590
1-(2-ethoxyphenyl)-3-[(2S)-1-(2-methylphenoxy)propan-2-yl]thiourea
CID 100706087
1-(2-ethoxyphenyl)-3-[(1S)-3-methyl-1-phenylbutyl]thiourea
CID 100653732

Frequently Asked Questions

What is the IUPAC name of 1-[(1S)-1-(2,4-dimethylphenyl)propyl]-3-(2-ethoxyphenyl)thiourea?
The IUPAC name of 1-[(1S)-1-(2,4-dimethylphenyl)propyl]-3-(2-ethoxyphenyl)thiourea (CID 100732266) is 1-[(1S)-1-(2,4-dimethylphenyl)propyl]-3-(2-ethoxyphenyl)thiourea.
What is the SMILES notation for 1-[(1S)-1-(2,4-dimethylphenyl)propyl]-3-(2-ethoxyphenyl)thiourea?
The canonical SMILES for 1-[(1S)-1-(2,4-dimethylphenyl)propyl]-3-(2-ethoxyphenyl)thiourea is CCOc1ccccc1NC(=S)N[C@@H](CC)c1ccc(C)cc1C.
What is the InChIKey of 1-[(1S)-1-(2,4-dimethylphenyl)propyl]-3-(2-ethoxyphenyl)thiourea?
The InChIKey is XNXZTTLBCBSKRS-KRWDZBQOSA-N. The full InChI is InChI=1S/C20H26N2OS/c1-5-17(16-12-11-14(3)13-15(16)4)21-20(24)22-18-9-7-8-10-19(18)23-6-2/h7-13,17H,5-6H2,1-4H3,(H2,21,22,24)/t17-/m0/s1.
What are the key properties of 1-[(1S)-1-(2,4-dimethylphenyl)propyl]-3-(2-ethoxyphenyl)thiourea?
1-[(1S)-1-(2,4-dimethylphenyl)propyl]-3-(2-ethoxyphenyl)thiourea has a molecular weight of 342.51 g/mol, XLogP of 5.14, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S)-1-(2,4-dimethylphenyl)propyl]-3-(2-ethoxyphenyl)thiourea is sourced from PubChem (CID 100732266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).