1-[(2-chlorophenyl)methyl]-3-cyclopentyl-1-methylthiourea

C14H19ClN2S — CID 116507608

IUPAC1-[(2-chlorophenyl)methyl]-3-cyclopentyl-1-methylthiourea
SMILESCN(Cc1ccccc1Cl)C(=S)NC1CCCC1
InChIInChI=1S/C14H19ClN2S/c1-17(10-11-6-2-5-9-13(11)15)14(18)16-12-7-3-4-8-12/h2,5-6,9,12H,3-4,7-8,10H2,1H3,(H,16,18)
InChIKeyDBEIKDFMKFRXQU-UHFFFAOYSA-N
MW282.84 g/mol
LogP3.59
Rot. Bonds3

About 1-[(2-chlorophenyl)methyl]-3-cyclopentyl-1-methylthiourea

1-[(2-chlorophenyl)methyl]-3-cyclopentyl-1-methylthiourea (PubChem CID 116507608) has the molecular formula C14H19ClN2S and a molecular weight of 282.84 g/mol. Its IUPAC name is 1-[(2-chlorophenyl)methyl]-3-cyclopentyl-1-methylthiourea.

Molecular Properties

Compound Name1-[(2-chlorophenyl)methyl]-3-cyclopentyl-1-methylthiourea
PubChem CID116507608
Molecular FormulaC14H19ClN2S
Molecular Weight282.84 g/mol
Exact Mass282.10
IUPAC Name1-[(2-chlorophenyl)methyl]-3-cyclopentyl-1-methylthiourea
SMILESCN(Cc1ccccc1Cl)C(=S)NC1CCCC1
InChIInChI=1S/C14H19ClN2S/c1-17(10-11-6-2-5-9-13(11)15)14(18)16-12-7-3-4-8-12/h2,5-6,9,12H,3-4,7-8,10H2,1H3,(H,16,18)
InChIKeyDBEIKDFMKFRXQU-UHFFFAOYSA-N
XLogP3.59
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.84
LogP ≤ 53.59
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-[(2-chlorophenyl)methyl]-1-methyl-3-[(1S,2S)-2-methylcyclohexyl]thiourea
CID 8786087
1-[(2-chlorophenyl)methyl]-1-methyl-3-[(1R,2S)-2-methylcyclohexyl]thiourea
CID 8786085
3-cyclopropyl-1-[(2,3-dichlorophenyl)methyl]-1-methylthiourea
CID 8785757
1-benzyl-3-cyclopentyl-1-methylthiourea
CID 116507158
2-[acetyl-[(2-chlorophenyl)methyl]amino]-N-cyclopentylacetamide
CID 113162520
3-cyclohexyl-1-methyl-1-[(2-methylfuran-3-yl)methyl]thiourea
CID 47508994
2-[(2-chlorophenyl)methyl-methylamino]-N-(cyclohexylcarbamoyl)propanamide
CID 46801701
N-[(2-chlorophenyl)methyl]-N-[2-(cyclohexylcarbamoylamino)ethyl]acetamide
CID 113054788
1-[(2-chlorophenyl)methyl]-3-(1-cyclopropylpiperidin-4-yl)-1-methylurea
CID 87003177
2-[(2-chlorophenyl)methyl-propanoylamino]-N-cyclohexylbutanamide
CID 132761965
(2R)-2-[(S)-(2-chlorophenyl)methylsulfinyl]-N-cyclopentylpropanamide
CID 95599468
2-N-[(2-chlorophenyl)methyl]-1-N-cyclopentyl-2-N-methylpropane-1,2-diamine
CID 55087963

Frequently Asked Questions

What is the IUPAC name of 1-[(2-chlorophenyl)methyl]-3-cyclopentyl-1-methylthiourea?
The IUPAC name of 1-[(2-chlorophenyl)methyl]-3-cyclopentyl-1-methylthiourea (CID 116507608) is 1-[(2-chlorophenyl)methyl]-3-cyclopentyl-1-methylthiourea.
What is the SMILES notation for 1-[(2-chlorophenyl)methyl]-3-cyclopentyl-1-methylthiourea?
The canonical SMILES for 1-[(2-chlorophenyl)methyl]-3-cyclopentyl-1-methylthiourea is CN(Cc1ccccc1Cl)C(=S)NC1CCCC1.
What is the InChIKey of 1-[(2-chlorophenyl)methyl]-3-cyclopentyl-1-methylthiourea?
The InChIKey is DBEIKDFMKFRXQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19ClN2S/c1-17(10-11-6-2-5-9-13(11)15)14(18)16-12-7-3-4-8-12/h2,5-6,9,12H,3-4,7-8,10H2,1H3,(H,16,18).
What are the key properties of 1-[(2-chlorophenyl)methyl]-3-cyclopentyl-1-methylthiourea?
1-[(2-chlorophenyl)methyl]-3-cyclopentyl-1-methylthiourea has a molecular weight of 282.84 g/mol, XLogP of 3.59, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-chlorophenyl)methyl]-3-cyclopentyl-1-methylthiourea is sourced from PubChem (CID 116507608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).