1-benzyl-3-cyclooctyl-1-[(2-methylphenyl)methyl]thiourea

C24H32N2S — CID 17065473

IUPAC1-benzyl-3-cyclooctyl-1-[(2-methylphenyl)methyl]thiourea
SMILESCc1ccccc1CN(Cc1ccccc1)C(=S)NC1CCCCCCC1
InChIInChI=1S/C24H32N2S/c1-20-12-10-11-15-22(20)19-26(18-21-13-6-5-7-14-21)24(27)25-23-16-8-3-2-4-9-17-23/h5-7,10-15,23H,2-4,8-9,16-19H2,1H3,(H,25,27)
InChIKeyCUWPHIZCMJMQRS-UHFFFAOYSA-N
MW380.60 g/mol
LogP5.98
Rot. Bonds5

About 1-benzyl-3-cyclooctyl-1-[(2-methylphenyl)methyl]thiourea

1-benzyl-3-cyclooctyl-1-[(2-methylphenyl)methyl]thiourea (PubChem CID 17065473) has the molecular formula C24H32N2S and a molecular weight of 380.60 g/mol. Its IUPAC name is 1-benzyl-3-cyclooctyl-1-[(2-methylphenyl)methyl]thiourea.

Molecular Properties

Compound Name1-benzyl-3-cyclooctyl-1-[(2-methylphenyl)methyl]thiourea
PubChem CID17065473
Molecular FormulaC24H32N2S
Molecular Weight380.60 g/mol
Exact Mass380.23
IUPAC Name1-benzyl-3-cyclooctyl-1-[(2-methylphenyl)methyl]thiourea
SMILESCc1ccccc1CN(Cc1ccccc1)C(=S)NC1CCCCCCC1
InChIInChI=1S/C24H32N2S/c1-20-12-10-11-15-22(20)19-26(18-21-13-6-5-7-14-21)24(27)25-23-16-8-3-2-4-9-17-23/h5-7,10-15,23H,2-4,8-9,16-19H2,1H3,(H,25,27)
InChIKeyCUWPHIZCMJMQRS-UHFFFAOYSA-N
XLogP5.98
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500380.60
LogP ≤ 55.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-benzyl-3-cyclohexyl-1-ethylthiourea
CID 5098448
1-benzyl-3-cyclooctyl-1-[(2,3-dimethoxyphenyl)methyl]thiourea
CID 17065510
1-benzyl-3-cyclohexyl-1-(2-phenylethyl)thiourea
CID 2470828
1-benzyl-3-cyclooctyl-1-(pyridin-3-ylmethyl)thiourea
CID 17065496
1-benzyl-3-cyclohexyl-1-[(5,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]thiourea
CID 3169358
1-benzyl-3-cyclopentyl-1-methylthiourea
CID 116507158
1-benzyl-3-cyclooctyl-1-[(1-ethylpyrrolidin-2-yl)methyl]thiourea
CID 17065707
1-benzyl-3-cyclooctyl-1-(1-methylpiperidin-4-yl)thiourea
CID 17065687
(2S)-N-cyclohexyl-2-[(2-methylphenyl)methyl-(2-phenylacetyl)amino]-3-phenylpropanamide
CID 100576330
(2S)-2-[benzyl-[2-(2-methylphenyl)acetyl]amino]-N-cyclohexylbutanamide
CID 100528650
1-benzyl-3-cyclooctyl-1-(3-morpholin-4-ylpropyl)thiourea
CID 17065602
2-[benzyl-[2-(2-methylphenyl)acetyl]amino]-N-cyclopentyl-3-phenylpropanamide
CID 133263659

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-3-cyclooctyl-1-[(2-methylphenyl)methyl]thiourea?
The IUPAC name of 1-benzyl-3-cyclooctyl-1-[(2-methylphenyl)methyl]thiourea (CID 17065473) is 1-benzyl-3-cyclooctyl-1-[(2-methylphenyl)methyl]thiourea.
What is the SMILES notation for 1-benzyl-3-cyclooctyl-1-[(2-methylphenyl)methyl]thiourea?
The canonical SMILES for 1-benzyl-3-cyclooctyl-1-[(2-methylphenyl)methyl]thiourea is Cc1ccccc1CN(Cc1ccccc1)C(=S)NC1CCCCCCC1.
What is the InChIKey of 1-benzyl-3-cyclooctyl-1-[(2-methylphenyl)methyl]thiourea?
The InChIKey is CUWPHIZCMJMQRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32N2S/c1-20-12-10-11-15-22(20)19-26(18-21-13-6-5-7-14-21)24(27)25-23-16-8-3-2-4-9-17-23/h5-7,10-15,23H,2-4,8-9,16-19H2,1H3,(H,25,27).
What are the key properties of 1-benzyl-3-cyclooctyl-1-[(2-methylphenyl)methyl]thiourea?
1-benzyl-3-cyclooctyl-1-[(2-methylphenyl)methyl]thiourea has a molecular weight of 380.60 g/mol, XLogP of 5.98, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3-cyclooctyl-1-[(2-methylphenyl)methyl]thiourea is sourced from PubChem (CID 17065473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).