1-[(1S)-1-(2-methylphenyl)propyl]-3-(4-propan-2-ylphenyl)thiourea

C20H26N2S — CID 100744697

IUPAC1-[(1S)-1-(2-methylphenyl)propyl]-3-(4-propan-2-ylphenyl)thiourea
SMILESCC[C@H](NC(=S)Nc1ccc(C(C)C)cc1)c1ccccc1C
InChIInChI=1S/C20H26N2S/c1-5-19(18-9-7-6-8-15(18)4)22-20(23)21-17-12-10-16(11-13-17)14(2)3/h6-14,19H,5H2,1-4H3,(H2,21,22,23)/t19-/m0/s1
InChIKeyPPIRYLVLOKCQIJ-IBGZPJMESA-N
MW326.51 g/mol
LogP5.56
Rot. Bonds5

About 1-[(1S)-1-(2-methylphenyl)propyl]-3-(4-propan-2-ylphenyl)thiourea

1-[(1S)-1-(2-methylphenyl)propyl]-3-(4-propan-2-ylphenyl)thiourea (PubChem CID 100744697) has the molecular formula C20H26N2S and a molecular weight of 326.51 g/mol. Its IUPAC name is 1-[(1S)-1-(2-methylphenyl)propyl]-3-(4-propan-2-ylphenyl)thiourea.

Molecular Properties

Compound Name1-[(1S)-1-(2-methylphenyl)propyl]-3-(4-propan-2-ylphenyl)thiourea
PubChem CID100744697
Molecular FormulaC20H26N2S
Molecular Weight326.51 g/mol
Exact Mass326.18
IUPAC Name1-[(1S)-1-(2-methylphenyl)propyl]-3-(4-propan-2-ylphenyl)thiourea
SMILESCC[C@H](NC(=S)Nc1ccc(C(C)C)cc1)c1ccccc1C
InChIInChI=1S/C20H26N2S/c1-5-19(18-9-7-6-8-15(18)4)22-20(23)21-17-12-10-16(11-13-17)14(2)3/h6-14,19H,5H2,1-4H3,(H2,21,22,23)/t19-/m0/s1
InChIKeyPPIRYLVLOKCQIJ-IBGZPJMESA-N
XLogP5.56
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500326.51
LogP ≤ 55.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-[(1S)-2-methyl-1-(2-methylphenyl)propyl]-3-(4-propan-2-ylphenyl)thiourea
CID 100745592
1-(4-bromo-3-methylphenyl)-3-[1-(2-methylphenyl)propyl]thiourea
CID 133218044
1-(3-bromophenyl)-3-[1-(2-methylphenyl)propyl]thiourea
CID 133218028
1-(3-fluorophenyl)-3-[(1R)-1-(2-methylphenyl)propyl]thiourea
CID 100745009
1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[(1S)-1-(2-methylphenyl)propyl]thiourea
CID 100745002
1-[(1S)-1-(2-methylphenyl)propyl]-3-[4-(piperidine-1-carbonyl)phenyl]thiourea
CID 100745393
1-(2,4-dimethylphenyl)-3-[(1R)-1-(2-methylphenyl)propyl]thiourea
CID 100744632
1-[(2R)-1-hydroxybutan-2-yl]-3-(4-propan-2-ylphenyl)thiourea
CID 8624683
1-(2,6-dimethylphenyl)-3-(4-propan-2-ylphenyl)thiourea
CID 699953
1-[(1R)-1-(4-bromophenyl)propyl]-3-(4-methylphenyl)thiourea
CID 8657365
1-(2-methylphenyl)-3-[1-(4-methylphenyl)propyl]thiourea
CID 19675375
1-[(1S)-1-(3,4-diethoxyphenyl)ethyl]-3-(4-propan-2-ylphenyl)thiourea
CID 100742977

Frequently Asked Questions

What is the IUPAC name of 1-[(1S)-1-(2-methylphenyl)propyl]-3-(4-propan-2-ylphenyl)thiourea?
The IUPAC name of 1-[(1S)-1-(2-methylphenyl)propyl]-3-(4-propan-2-ylphenyl)thiourea (CID 100744697) is 1-[(1S)-1-(2-methylphenyl)propyl]-3-(4-propan-2-ylphenyl)thiourea.
What is the SMILES notation for 1-[(1S)-1-(2-methylphenyl)propyl]-3-(4-propan-2-ylphenyl)thiourea?
The canonical SMILES for 1-[(1S)-1-(2-methylphenyl)propyl]-3-(4-propan-2-ylphenyl)thiourea is CC[C@H](NC(=S)Nc1ccc(C(C)C)cc1)c1ccccc1C.
What is the InChIKey of 1-[(1S)-1-(2-methylphenyl)propyl]-3-(4-propan-2-ylphenyl)thiourea?
The InChIKey is PPIRYLVLOKCQIJ-IBGZPJMESA-N. The full InChI is InChI=1S/C20H26N2S/c1-5-19(18-9-7-6-8-15(18)4)22-20(23)21-17-12-10-16(11-13-17)14(2)3/h6-14,19H,5H2,1-4H3,(H2,21,22,23)/t19-/m0/s1.
What are the key properties of 1-[(1S)-1-(2-methylphenyl)propyl]-3-(4-propan-2-ylphenyl)thiourea?
1-[(1S)-1-(2-methylphenyl)propyl]-3-(4-propan-2-ylphenyl)thiourea has a molecular weight of 326.51 g/mol, XLogP of 5.56, 5 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S)-1-(2-methylphenyl)propyl]-3-(4-propan-2-ylphenyl)thiourea is sourced from PubChem (CID 100744697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).