3-cyclopentyl-1-[(3-methoxyphenyl)methyl]-1-methylthiourea

C15H22N2OS — CID 116507613

IUPAC3-cyclopentyl-1-[(3-methoxyphenyl)methyl]-1-methylthiourea
SMILESCOc1cccc(CN(C)C(=S)NC2CCCC2)c1
InChIInChI=1S/C15H22N2OS/c1-17(15(19)16-13-7-3-4-8-13)11-12-6-5-9-14(10-12)18-2/h5-6,9-10,13H,3-4,7-8,11H2,1-2H3,(H,16,19)
InChIKeyUTYJKYGORAQNHD-UHFFFAOYSA-N
MW278.42 g/mol
LogP2.94
Rot. Bonds4

About 3-cyclopentyl-1-[(3-methoxyphenyl)methyl]-1-methylthiourea

3-cyclopentyl-1-[(3-methoxyphenyl)methyl]-1-methylthiourea (PubChem CID 116507613) has the molecular formula C15H22N2OS and a molecular weight of 278.42 g/mol. Its IUPAC name is 3-cyclopentyl-1-[(3-methoxyphenyl)methyl]-1-methylthiourea.

Molecular Properties

Compound Name3-cyclopentyl-1-[(3-methoxyphenyl)methyl]-1-methylthiourea
PubChem CID116507613
Molecular FormulaC15H22N2OS
Molecular Weight278.42 g/mol
Exact Mass278.15
IUPAC Name3-cyclopentyl-1-[(3-methoxyphenyl)methyl]-1-methylthiourea
SMILESCOc1cccc(CN(C)C(=S)NC2CCCC2)c1
InChIInChI=1S/C15H22N2OS/c1-17(15(19)16-13-7-3-4-8-13)11-12-6-5-9-14(10-12)18-2/h5-6,9-10,13H,3-4,7-8,11H2,1-2H3,(H,16,19)
InChIKeyUTYJKYGORAQNHD-UHFFFAOYSA-N
XLogP2.94
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.42
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-benzyl-3-cyclopentyl-1-methylthiourea
CID 116507158
1-[(3-methoxyphenyl)methyl]-1,3-dimethylthiourea
CID 7944505
3-cyclooctyl-1-[(3-methoxyphenyl)methyl]-1-(oxolan-2-ylmethyl)thiourea
CID 17065543
3-ethyl-1-[(3-methoxyphenyl)methyl]-1-methylthiourea
CID 8768028
N-cyclohexyl-2-(3-methoxyphenyl)acetamide
CID 16618770
N-[2-[[(3-methoxyphenyl)methyl-methylcarbamoyl]amino]ethyl]cyclopentanecarboxamide
CID 60612591
N-[(3-methoxyphenyl)methyl]-N-methylcyclopropanecarboxamide
CID 60630648
(2R)-N-cyclohexyl-2-[(3-methoxyphenyl)methyl-propanoylamino]propanamide
CID 100511579
2-[[2-(3-chlorophenyl)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-cyclohexylpropanamide
CID 132612036
N-[1-(cyclohexylamino)-1-oxopropan-2-yl]-N-[(3-methoxyphenyl)methyl]butanamide
CID 132761774
N-cyclopentyl-1-[(3-methoxyphenyl)methyl]piperidin-1-ium-4-carboxamide
CID 6952865
3-(1,3-benzodioxol-5-ylmethyl)-1-[(3-methoxyphenyl)methyl]-1-methylthiourea
CID 7944515

Frequently Asked Questions

What is the IUPAC name of 3-cyclopentyl-1-[(3-methoxyphenyl)methyl]-1-methylthiourea?
The IUPAC name of 3-cyclopentyl-1-[(3-methoxyphenyl)methyl]-1-methylthiourea (CID 116507613) is 3-cyclopentyl-1-[(3-methoxyphenyl)methyl]-1-methylthiourea.
What is the SMILES notation for 3-cyclopentyl-1-[(3-methoxyphenyl)methyl]-1-methylthiourea?
The canonical SMILES for 3-cyclopentyl-1-[(3-methoxyphenyl)methyl]-1-methylthiourea is COc1cccc(CN(C)C(=S)NC2CCCC2)c1.
What is the InChIKey of 3-cyclopentyl-1-[(3-methoxyphenyl)methyl]-1-methylthiourea?
The InChIKey is UTYJKYGORAQNHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2OS/c1-17(15(19)16-13-7-3-4-8-13)11-12-6-5-9-14(10-12)18-2/h5-6,9-10,13H,3-4,7-8,11H2,1-2H3,(H,16,19).
What are the key properties of 3-cyclopentyl-1-[(3-methoxyphenyl)methyl]-1-methylthiourea?
3-cyclopentyl-1-[(3-methoxyphenyl)methyl]-1-methylthiourea has a molecular weight of 278.42 g/mol, XLogP of 2.94, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclopentyl-1-[(3-methoxyphenyl)methyl]-1-methylthiourea is sourced from PubChem (CID 116507613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).