1-[(2R)-2-benzylbutyl]-3-(4-propan-2-ylphenyl)thiourea

C21H28N2S — CID 100704194

IUPAC1-[(2R)-2-benzylbutyl]-3-(4-propan-2-ylphenyl)thiourea
SMILESCC[C@@H](CNC(=S)Nc1ccc(C(C)C)cc1)Cc1ccccc1
InChIInChI=1S/C21H28N2S/c1-4-17(14-18-8-6-5-7-9-18)15-22-21(24)23-20-12-10-19(11-13-20)16(2)3/h5-13,16-17H,4,14-15H2,1-3H3,(H2,22,23,24)/t17-/m1/s1
InChIKeyOTFJFINLNVXIMX-QGZVFWFLSA-N
MW340.54 g/mol
LogP5.37
Rot. Bonds7

About 1-[(2R)-2-benzylbutyl]-3-(4-propan-2-ylphenyl)thiourea

1-[(2R)-2-benzylbutyl]-3-(4-propan-2-ylphenyl)thiourea (PubChem CID 100704194) has the molecular formula C21H28N2S and a molecular weight of 340.54 g/mol. Its IUPAC name is 1-[(2R)-2-benzylbutyl]-3-(4-propan-2-ylphenyl)thiourea.

Molecular Properties

Compound Name1-[(2R)-2-benzylbutyl]-3-(4-propan-2-ylphenyl)thiourea
PubChem CID100704194
Molecular FormulaC21H28N2S
Molecular Weight340.54 g/mol
Exact Mass340.20
IUPAC Name1-[(2R)-2-benzylbutyl]-3-(4-propan-2-ylphenyl)thiourea
SMILESCC[C@@H](CNC(=S)Nc1ccc(C(C)C)cc1)Cc1ccccc1
InChIInChI=1S/C21H28N2S/c1-4-17(14-18-8-6-5-7-9-18)15-22-21(24)23-20-12-10-19(11-13-20)16(2)3/h5-13,16-17H,4,14-15H2,1-3H3,(H2,22,23,24)/t17-/m1/s1
InChIKeyOTFJFINLNVXIMX-QGZVFWFLSA-N
XLogP5.37
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500340.54
LogP ≤ 55.37
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-[(2S)-2-benzylbutyl]-3-(4-methylphenyl)thiourea
CID 100704084
1-[(2R)-2-benzylbutyl]-3-pyridin-4-ylthiourea
CID 100705827
1-[(2R)-2-phenylpropyl]-3-(4-propan-2-ylphenyl)thiourea
CID 8658472
1-[(2S)-2-benzylbutyl]-3-(3,4-dimethoxyphenyl)thiourea
CID 100704521
1-[(2S)-2-benzylbutyl]-3-(2-chlorophenyl)thiourea
CID 100704229
1-(2-benzylbutyl)-3-pyridin-3-ylthiourea
CID 133154669
1-(3,3-diphenylpropyl)-3-(4-propan-2-ylphenyl)thiourea
CID 19650217
1-(2-benzylbutyl)-3-(6-methyl-2-pyridinyl)thiourea
CID 133154601
1-[(2R)-2-benzylbutyl]-3-(2-ethoxyphenyl)thiourea
CID 100704417
1-phenylmethoxy-3-(4-propan-2-ylphenyl)thiourea
CID 8657811
1-(2-benzylbutyl)-3-(2,4-difluorophenyl)thiourea
CID 133154635
1-[(2R)-2-benzylbutyl]-3-(3-prop-2-enoxyphenyl)thiourea
CID 100705513

Frequently Asked Questions

What is the IUPAC name of 1-[(2R)-2-benzylbutyl]-3-(4-propan-2-ylphenyl)thiourea?
The IUPAC name of 1-[(2R)-2-benzylbutyl]-3-(4-propan-2-ylphenyl)thiourea (CID 100704194) is 1-[(2R)-2-benzylbutyl]-3-(4-propan-2-ylphenyl)thiourea.
What is the SMILES notation for 1-[(2R)-2-benzylbutyl]-3-(4-propan-2-ylphenyl)thiourea?
The canonical SMILES for 1-[(2R)-2-benzylbutyl]-3-(4-propan-2-ylphenyl)thiourea is CC[C@@H](CNC(=S)Nc1ccc(C(C)C)cc1)Cc1ccccc1.
What is the InChIKey of 1-[(2R)-2-benzylbutyl]-3-(4-propan-2-ylphenyl)thiourea?
The InChIKey is OTFJFINLNVXIMX-QGZVFWFLSA-N. The full InChI is InChI=1S/C21H28N2S/c1-4-17(14-18-8-6-5-7-9-18)15-22-21(24)23-20-12-10-19(11-13-20)16(2)3/h5-13,16-17H,4,14-15H2,1-3H3,(H2,22,23,24)/t17-/m1/s1.
What are the key properties of 1-[(2R)-2-benzylbutyl]-3-(4-propan-2-ylphenyl)thiourea?
1-[(2R)-2-benzylbutyl]-3-(4-propan-2-ylphenyl)thiourea has a molecular weight of 340.54 g/mol, XLogP of 5.37, 7 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R)-2-benzylbutyl]-3-(4-propan-2-ylphenyl)thiourea is sourced from PubChem (CID 100704194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).