1-(5-chloro-2-piperidin-1-ylphenyl)-3-[2-(dimethylamino)ethyl]thiourea

C16H25ClN4S — CID 8680970

IUPAC1-(5-chloro-2-piperidin-1-ylphenyl)-3-[2-(dimethylamino)ethyl]thiourea
SMILESCN(C)CCNC(=S)Nc1cc(Cl)ccc1N1CCCCC1
InChIInChI=1S/C16H25ClN4S/c1-20(2)11-8-18-16(22)19-14-12-13(17)6-7-15(14)21-9-4-3-5-10-21/h6-7,12H,3-5,8-11H2,1-2H3,(H2,18,19,22)
InChIKeyIMVOCMJKSAKJII-UHFFFAOYSA-N
MW340.92 g/mol
LogP3.18
Rot. Bonds5

About 1-(5-chloro-2-piperidin-1-ylphenyl)-3-[2-(dimethylamino)ethyl]thiourea

1-(5-chloro-2-piperidin-1-ylphenyl)-3-[2-(dimethylamino)ethyl]thiourea (PubChem CID 8680970) has the molecular formula C16H25ClN4S and a molecular weight of 340.92 g/mol. Its IUPAC name is 1-(5-chloro-2-piperidin-1-ylphenyl)-3-[2-(dimethylamino)ethyl]thiourea.

Molecular Properties

Compound Name1-(5-chloro-2-piperidin-1-ylphenyl)-3-[2-(dimethylamino)ethyl]thiourea
PubChem CID8680970
Molecular FormulaC16H25ClN4S
Molecular Weight340.92 g/mol
Exact Mass340.15
IUPAC Name1-(5-chloro-2-piperidin-1-ylphenyl)-3-[2-(dimethylamino)ethyl]thiourea
SMILESCN(C)CCNC(=S)Nc1cc(Cl)ccc1N1CCCCC1
InChIInChI=1S/C16H25ClN4S/c1-20(2)11-8-18-16(22)19-14-12-13(17)6-7-15(14)21-9-4-3-5-10-21/h6-7,12H,3-5,8-11H2,1-2H3,(H2,18,19,22)
InChIKeyIMVOCMJKSAKJII-UHFFFAOYSA-N
XLogP3.18
TPSA30.54 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.92
LogP ≤ 53.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-benzyl-3-(5-chloro-2-pyrrolidin-1-ylphenyl)thiourea
CID 8684114
1-(5-chloro-2-piperidin-1-ylphenyl)-3-[[(2S)-oxolan-2-yl]methyl]thiourea
CID 8680980
1-(5-chloro-2-piperidin-1-ylphenyl)-3-propylurea
CID 47103290
4-(5-chloro-2-methylphenyl)-N-[2-(dimethylamino)ethyl]piperazine-1-carbothioamide
CID 2472217
1-(3-chloro-2-methylphenyl)-3-[2-(dimethylamino)ethyl]thiourea
CID 8668575
N'-(2,5-dichlorophenyl)-N-[2-(dimethylamino)ethyl]oxamide
CID 108501046
N-(5-chloro-2-pyrrolidin-1-ylphenyl)-2-methoxyacetamide
CID 47108337
N-(5-chloro-2-pyrrolidin-1-ylphenyl)-2-phenylacetamide
CID 7406867
N-(5-chloro-2-morpholin-4-ylphenyl)-2-[2-(dimethylamino)ethylsulfanyl]acetamide
CID 134064794
4-amino-N-(5-chloro-2-piperidin-1-ylphenyl)butanamide
CID 119829370
N-(5-chloro-2-piperidin-1-ylphenyl)-2-(phenylcarbamoylamino)acetamide
CID 17459535
N-(5-chloro-2-piperidin-1-ylphenyl)-2-(3,4-dimethoxyphenyl)acetamide
CID 26292366

Frequently Asked Questions

What is the IUPAC name of 1-(5-chloro-2-piperidin-1-ylphenyl)-3-[2-(dimethylamino)ethyl]thiourea?
The IUPAC name of 1-(5-chloro-2-piperidin-1-ylphenyl)-3-[2-(dimethylamino)ethyl]thiourea (CID 8680970) is 1-(5-chloro-2-piperidin-1-ylphenyl)-3-[2-(dimethylamino)ethyl]thiourea.
What is the SMILES notation for 1-(5-chloro-2-piperidin-1-ylphenyl)-3-[2-(dimethylamino)ethyl]thiourea?
The canonical SMILES for 1-(5-chloro-2-piperidin-1-ylphenyl)-3-[2-(dimethylamino)ethyl]thiourea is CN(C)CCNC(=S)Nc1cc(Cl)ccc1N1CCCCC1.
What is the InChIKey of 1-(5-chloro-2-piperidin-1-ylphenyl)-3-[2-(dimethylamino)ethyl]thiourea?
The InChIKey is IMVOCMJKSAKJII-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25ClN4S/c1-20(2)11-8-18-16(22)19-14-12-13(17)6-7-15(14)21-9-4-3-5-10-21/h6-7,12H,3-5,8-11H2,1-2H3,(H2,18,19,22).
What are the key properties of 1-(5-chloro-2-piperidin-1-ylphenyl)-3-[2-(dimethylamino)ethyl]thiourea?
1-(5-chloro-2-piperidin-1-ylphenyl)-3-[2-(dimethylamino)ethyl]thiourea has a molecular weight of 340.92 g/mol, XLogP of 3.18, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-chloro-2-piperidin-1-ylphenyl)-3-[2-(dimethylamino)ethyl]thiourea is sourced from PubChem (CID 8680970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).