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

C21H28N2S — CID 100745592

IUPAC1-[(1S)-2-methyl-1-(2-methylphenyl)propyl]-3-(4-propan-2-ylphenyl)thiourea
SMILESCc1ccccc1[C@@H](NC(=S)Nc1ccc(C(C)C)cc1)C(C)C
InChIInChI=1S/C21H28N2S/c1-14(2)17-10-12-18(13-11-17)22-21(24)23-20(15(3)4)19-9-7-6-8-16(19)5/h6-15,20H,1-5H3,(H2,22,23,24)/t20-/m0/s1
InChIKeyZTBMSYHUOJKWDP-FQEVSTJZSA-N
MW340.54 g/mol
LogP5.80
Rot. Bonds5

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

1-[(1S)-2-methyl-1-(2-methylphenyl)propyl]-3-(4-propan-2-ylphenyl)thiourea (PubChem CID 100745592) has the molecular formula C21H28N2S and a molecular weight of 340.54 g/mol. Its IUPAC name is 1-[(1S)-2-methyl-1-(2-methylphenyl)propyl]-3-(4-propan-2-ylphenyl)thiourea.

Molecular Properties

Compound Name1-[(1S)-2-methyl-1-(2-methylphenyl)propyl]-3-(4-propan-2-ylphenyl)thiourea
PubChem CID100745592
Molecular FormulaC21H28N2S
Molecular Weight340.54 g/mol
Exact Mass340.20
IUPAC Name1-[(1S)-2-methyl-1-(2-methylphenyl)propyl]-3-(4-propan-2-ylphenyl)thiourea
SMILESCc1ccccc1[C@@H](NC(=S)Nc1ccc(C(C)C)cc1)C(C)C
InChIInChI=1S/C21H28N2S/c1-14(2)17-10-12-18(13-11-17)22-21(24)23-20(15(3)4)19-9-7-6-8-16(19)5/h6-15,20H,1-5H3,(H2,22,23,24)/t20-/m0/s1
InChIKeyZTBMSYHUOJKWDP-FQEVSTJZSA-N
XLogP5.80
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500340.54
LogP ≤ 55.80
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)-1-(2-methylphenyl)propyl]-3-(4-propan-2-ylphenyl)thiourea
CID 100744697
1-(4-bromo-3-methylphenyl)-3-[(1R)-2-methyl-1-(2-methylphenyl)propyl]thiourea
CID 100745811
1-(3-chlorophenyl)-3-[2-methyl-1-(2-methylphenyl)propyl]thiourea
CID 133218095
1-(3-chloro-4-fluorophenyl)-3-[2-methyl-1-(2-methylphenyl)propyl]thiourea
CID 133218118
1-(2,6-difluorophenyl)-3-[2-methyl-1-(2-methylphenyl)propyl]thiourea
CID 133218125
1-(2,6-dimethylphenyl)-3-(4-propan-2-ylphenyl)thiourea
CID 699953
1-(2,5-dimethylphenyl)-3-[(1R)-2-methyl-1-(2-methylphenyl)propyl]thiourea
CID 100745564
1-[(R)-(2-methylphenyl)-phenylmethyl]-3-phenylthiourea
CID 92646547
1-[(1R)-1-(2,4-dimethylphenyl)-2-methylpropyl]-3-[4-(phenylsulfanylmethyl)phenyl]thiourea
CID 100746717
1-(2-methylphenyl)-3-[1-(4-propan-2-ylphenyl)ethyl]thiourea
CID 19675461
1-(4-bromo-2-fluorophenyl)-3-[2-methyl-1-(2-methylphenyl)propyl]thiourea
CID 133218127
N-[1-(2-methylphenyl)ethyl]-4-propan-2-ylaniline
CID 43099518

Frequently Asked Questions

What is the IUPAC name of 1-[(1S)-2-methyl-1-(2-methylphenyl)propyl]-3-(4-propan-2-ylphenyl)thiourea?
The IUPAC name of 1-[(1S)-2-methyl-1-(2-methylphenyl)propyl]-3-(4-propan-2-ylphenyl)thiourea (CID 100745592) is 1-[(1S)-2-methyl-1-(2-methylphenyl)propyl]-3-(4-propan-2-ylphenyl)thiourea.
What is the SMILES notation for 1-[(1S)-2-methyl-1-(2-methylphenyl)propyl]-3-(4-propan-2-ylphenyl)thiourea?
The canonical SMILES for 1-[(1S)-2-methyl-1-(2-methylphenyl)propyl]-3-(4-propan-2-ylphenyl)thiourea is Cc1ccccc1[C@@H](NC(=S)Nc1ccc(C(C)C)cc1)C(C)C.
What is the InChIKey of 1-[(1S)-2-methyl-1-(2-methylphenyl)propyl]-3-(4-propan-2-ylphenyl)thiourea?
The InChIKey is ZTBMSYHUOJKWDP-FQEVSTJZSA-N. The full InChI is InChI=1S/C21H28N2S/c1-14(2)17-10-12-18(13-11-17)22-21(24)23-20(15(3)4)19-9-7-6-8-16(19)5/h6-15,20H,1-5H3,(H2,22,23,24)/t20-/m0/s1.
What are the key properties of 1-[(1S)-2-methyl-1-(2-methylphenyl)propyl]-3-(4-propan-2-ylphenyl)thiourea?
1-[(1S)-2-methyl-1-(2-methylphenyl)propyl]-3-(4-propan-2-ylphenyl)thiourea has a molecular weight of 340.54 g/mol, XLogP of 5.80, 5 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S)-2-methyl-1-(2-methylphenyl)propyl]-3-(4-propan-2-ylphenyl)thiourea is sourced from PubChem (CID 100745592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).