1-(5-chloro-2-piperidin-1-ylphenyl)-3-[[(2S)-oxolan-2-yl]methyl]thiourea

C17H24ClN3OS — CID 8680980

IUPAC1-(5-chloro-2-piperidin-1-ylphenyl)-3-[[(2S)-oxolan-2-yl]methyl]thiourea
SMILESS=C(NC[C@@H]1CCCO1)Nc1cc(Cl)ccc1N1CCCCC1
InChIInChI=1S/C17H24ClN3OS/c18-13-6-7-16(21-8-2-1-3-9-21)15(11-13)20-17(23)19-12-14-5-4-10-22-14/h6-7,11,14H,1-5,8-10,12H2,(H2,19,20,23)/t14-/m0/s1
InChIKeyYJWIRYBHFZWTFH-AWEZNQCLSA-N
MW353.92 g/mol
LogP3.80
Rot. Bonds4

About 1-(5-chloro-2-piperidin-1-ylphenyl)-3-[[(2S)-oxolan-2-yl]methyl]thiourea

1-(5-chloro-2-piperidin-1-ylphenyl)-3-[[(2S)-oxolan-2-yl]methyl]thiourea (PubChem CID 8680980) has the molecular formula C17H24ClN3OS and a molecular weight of 353.92 g/mol. Its IUPAC name is 1-(5-chloro-2-piperidin-1-ylphenyl)-3-[[(2S)-oxolan-2-yl]methyl]thiourea.

Molecular Properties

Compound Name1-(5-chloro-2-piperidin-1-ylphenyl)-3-[[(2S)-oxolan-2-yl]methyl]thiourea
PubChem CID8680980
Molecular FormulaC17H24ClN3OS
Molecular Weight353.92 g/mol
Exact Mass353.13
IUPAC Name1-(5-chloro-2-piperidin-1-ylphenyl)-3-[[(2S)-oxolan-2-yl]methyl]thiourea
SMILESS=C(NC[C@@H]1CCCO1)Nc1cc(Cl)ccc1N1CCCCC1
InChIInChI=1S/C17H24ClN3OS/c18-13-6-7-16(21-8-2-1-3-9-21)15(11-13)20-17(23)19-12-14-5-4-10-22-14/h6-7,11,14H,1-5,8-10,12H2,(H2,19,20,23)/t14-/m0/s1
InChIKeyYJWIRYBHFZWTFH-AWEZNQCLSA-N
XLogP3.80
TPSA36.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.92
LogP ≤ 53.80
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-[5-[(4-chlorophenyl)sulfamoyl]-2-pyrrolidin-1-ylphenyl]-3-(oxolan-2-ylmethyl)thiourea
CID 4680841
1-(4-chloro-2-methylphenyl)-3-[[(2R)-oxolan-2-yl]methyl]thiourea
CID 799811
1-[5-(diethylsulfamoyl)-2-pyrrolidin-1-ylphenyl]-3-[[(2R)-oxolan-2-yl]methyl]thiourea
CID 41305949
1-(5-morpholin-4-ylsulfonyl-2-pyrrolidin-1-ylphenyl)-3-[[(2S)-oxolan-2-yl]methyl]thiourea
CID 41152617
1-[4-chloro-2-(trifluoromethyl)phenyl]-3-[[(2R)-oxolan-2-yl]methyl]thiourea
CID 51389949
1-benzyl-3-(5-chloro-2-pyrrolidin-1-ylphenyl)thiourea
CID 8684114
1-(5-chloro-2-piperidin-1-ylphenyl)-3-[2-(dimethylamino)ethyl]thiourea
CID 8680970
1-[[(2S)-oxolan-2-yl]methyl]-3-(4-piperidin-1-yl-6-pyrrolidin-1-ylpyrimidin-2-yl)thiourea
CID 100777946
1-(3,5-dichlorophenyl)-3-[[(2R)-oxolan-2-yl]methyl]thiourea
CID 8658316
4-(5-chloro-2-methylphenyl)-N-(oxolan-2-ylmethyl)piperazine-1-carbothioamide
CID 19655033
1-(3-chloro-2-methylphenyl)-3-[[(2S)-oxolan-2-yl]methyl]thiourea
CID 800709
1-(2-fluoro-5-methylphenyl)-3-(oxolan-2-ylmethyl)thiourea
CID 19687244

Frequently Asked Questions

What is the IUPAC name of 1-(5-chloro-2-piperidin-1-ylphenyl)-3-[[(2S)-oxolan-2-yl]methyl]thiourea?
The IUPAC name of 1-(5-chloro-2-piperidin-1-ylphenyl)-3-[[(2S)-oxolan-2-yl]methyl]thiourea (CID 8680980) is 1-(5-chloro-2-piperidin-1-ylphenyl)-3-[[(2S)-oxolan-2-yl]methyl]thiourea.
What is the SMILES notation for 1-(5-chloro-2-piperidin-1-ylphenyl)-3-[[(2S)-oxolan-2-yl]methyl]thiourea?
The canonical SMILES for 1-(5-chloro-2-piperidin-1-ylphenyl)-3-[[(2S)-oxolan-2-yl]methyl]thiourea is S=C(NC[C@@H]1CCCO1)Nc1cc(Cl)ccc1N1CCCCC1.
What is the InChIKey of 1-(5-chloro-2-piperidin-1-ylphenyl)-3-[[(2S)-oxolan-2-yl]methyl]thiourea?
The InChIKey is YJWIRYBHFZWTFH-AWEZNQCLSA-N. The full InChI is InChI=1S/C17H24ClN3OS/c18-13-6-7-16(21-8-2-1-3-9-21)15(11-13)20-17(23)19-12-14-5-4-10-22-14/h6-7,11,14H,1-5,8-10,12H2,(H2,19,20,23)/t14-/m0/s1.
What are the key properties of 1-(5-chloro-2-piperidin-1-ylphenyl)-3-[[(2S)-oxolan-2-yl]methyl]thiourea?
1-(5-chloro-2-piperidin-1-ylphenyl)-3-[[(2S)-oxolan-2-yl]methyl]thiourea has a molecular weight of 353.92 g/mol, XLogP of 3.80, 4 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-[[(2S)-oxolan-2-yl]methyl]thiourea is sourced from PubChem (CID 8680980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).