3-cyclopropyl-1-[(4-methoxyphenyl)methyl]-1-(1-methylpiperidin-4-yl)thiourea

C18H27N3OS — CID 4085940

IUPAC3-cyclopropyl-1-[(4-methoxyphenyl)methyl]-1-(1-methylpiperidin-4-yl)thiourea
SMILESCOc1ccc(CN(C(=S)NC2CC2)C2CCN(C)CC2)cc1
InChIInChI=1S/C18H27N3OS/c1-20-11-9-16(10-12-20)21(18(23)19-15-5-6-15)13-14-3-7-17(22-2)8-4-14/h3-4,7-8,15-16H,5-6,9-13H2,1-2H3,(H,19,23)
InChIKeyFFMWLCQCHUBAIH-UHFFFAOYSA-N
MW333.50 g/mol
LogP2.63
Rot. Bonds5

About 3-cyclopropyl-1-[(4-methoxyphenyl)methyl]-1-(1-methylpiperidin-4-yl)thiourea

3-cyclopropyl-1-[(4-methoxyphenyl)methyl]-1-(1-methylpiperidin-4-yl)thiourea (PubChem CID 4085940) has the molecular formula C18H27N3OS and a molecular weight of 333.50 g/mol. Its IUPAC name is 3-cyclopropyl-1-[(4-methoxyphenyl)methyl]-1-(1-methylpiperidin-4-yl)thiourea.

Molecular Properties

Compound Name3-cyclopropyl-1-[(4-methoxyphenyl)methyl]-1-(1-methylpiperidin-4-yl)thiourea
PubChem CID4085940
Molecular FormulaC18H27N3OS
Molecular Weight333.50 g/mol
Exact Mass333.19
IUPAC Name3-cyclopropyl-1-[(4-methoxyphenyl)methyl]-1-(1-methylpiperidin-4-yl)thiourea
SMILESCOc1ccc(CN(C(=S)NC2CC2)C2CCN(C)CC2)cc1
InChIInChI=1S/C18H27N3OS/c1-20-11-9-16(10-12-20)21(18(23)19-15-5-6-15)13-14-3-7-17(22-2)8-4-14/h3-4,7-8,15-16H,5-6,9-13H2,1-2H3,(H,19,23)
InChIKeyFFMWLCQCHUBAIH-UHFFFAOYSA-N
XLogP2.63
TPSA27.74 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.50
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-(3,5-dimethylphenyl)-1-[(4-methoxyphenyl)methyl]-1-(1-methylpiperidin-4-yl)thiourea
CID 4105353
1-benzyl-3-cyclooctyl-1-(1-methylpiperidin-4-yl)thiourea
CID 17065687
4-[[(4-methoxyphenyl)sulfonyl-methylamino]methyl]-N-(1-methylpiperidin-4-yl)benzamide
CID 53278727
N-cyclopropyl-4-[[cyclopropyl-(4-methoxybenzoyl)amino]methyl]benzamide
CID 34178936
1-[(3S)-1,1-dioxothiolan-3-yl]-3-ethyl-1-[(4-methoxyphenyl)methyl]thiourea
CID 9231459
3-cyclooctyl-1-[2-(dimethylamino)ethyl]-1-[(4-methoxyphenyl)methyl]thiourea
CID 17065647
1-[2-(4-methoxyphenyl)ethyl]-3-(1-methylpiperidin-4-yl)urea
CID 11493037
[4-[(3-chloro-2,2-dimethylpropanoyl)-[(4-methoxyphenyl)methyl]amino]cyclohexyl]carbamic acid
CID 89388746
N-cyclopropyl-4-[[cyclopropyl-[2-(4-methoxyphenoxy)acetyl]amino]methyl]benzamide
CID 33341644
1-[(3S)-1,1-dioxothiolan-3-yl]-1-[(4-methoxyphenyl)methyl]-3-prop-2-enylthiourea
CID 9231450
N-cyclopropyl-N-[(4-methoxyphenyl)methyl]-2-(methylamino)acetamide
CID 60686602
2-(4-methoxyphenyl)-N-(1-methylpiperidin-4-yl)-N-prop-2-enylacetamide
CID 89167069

Frequently Asked Questions

What is the IUPAC name of 3-cyclopropyl-1-[(4-methoxyphenyl)methyl]-1-(1-methylpiperidin-4-yl)thiourea?
The IUPAC name of 3-cyclopropyl-1-[(4-methoxyphenyl)methyl]-1-(1-methylpiperidin-4-yl)thiourea (CID 4085940) is 3-cyclopropyl-1-[(4-methoxyphenyl)methyl]-1-(1-methylpiperidin-4-yl)thiourea.
What is the SMILES notation for 3-cyclopropyl-1-[(4-methoxyphenyl)methyl]-1-(1-methylpiperidin-4-yl)thiourea?
The canonical SMILES for 3-cyclopropyl-1-[(4-methoxyphenyl)methyl]-1-(1-methylpiperidin-4-yl)thiourea is COc1ccc(CN(C(=S)NC2CC2)C2CCN(C)CC2)cc1.
What is the InChIKey of 3-cyclopropyl-1-[(4-methoxyphenyl)methyl]-1-(1-methylpiperidin-4-yl)thiourea?
The InChIKey is FFMWLCQCHUBAIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27N3OS/c1-20-11-9-16(10-12-20)21(18(23)19-15-5-6-15)13-14-3-7-17(22-2)8-4-14/h3-4,7-8,15-16H,5-6,9-13H2,1-2H3,(H,19,23).
What are the key properties of 3-cyclopropyl-1-[(4-methoxyphenyl)methyl]-1-(1-methylpiperidin-4-yl)thiourea?
3-cyclopropyl-1-[(4-methoxyphenyl)methyl]-1-(1-methylpiperidin-4-yl)thiourea has a molecular weight of 333.50 g/mol, XLogP of 2.63, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclopropyl-1-[(4-methoxyphenyl)methyl]-1-(1-methylpiperidin-4-yl)thiourea is sourced from PubChem (CID 4085940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).