1-(3,4-dichlorophenyl)-3-[2-(2-methylpiperidin-1-yl)propyl]thiourea

C16H23Cl2N3S — CID 43076905

IUPAC1-(3,4-dichlorophenyl)-3-[2-(2-methylpiperidin-1-yl)propyl]thiourea
SMILESCC1CCCCN1C(C)CNC(=S)Nc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C16H23Cl2N3S/c1-11-5-3-4-8-21(11)12(2)10-19-16(22)20-13-6-7-14(17)15(18)9-13/h6-7,9,11-12H,3-5,8,10H2,1-2H3,(H2,19,20,22)
InChIKeyLJOVEGNQIQUOKJ-UHFFFAOYSA-N
MW360.35 g/mol
LogP4.54
Rot. Bonds4

About 1-(3,4-dichlorophenyl)-3-[2-(2-methylpiperidin-1-yl)propyl]thiourea

1-(3,4-dichlorophenyl)-3-[2-(2-methylpiperidin-1-yl)propyl]thiourea (PubChem CID 43076905) has the molecular formula C16H23Cl2N3S and a molecular weight of 360.35 g/mol. Its IUPAC name is 1-(3,4-dichlorophenyl)-3-[2-(2-methylpiperidin-1-yl)propyl]thiourea.

Molecular Properties

Compound Name1-(3,4-dichlorophenyl)-3-[2-(2-methylpiperidin-1-yl)propyl]thiourea
PubChem CID43076905
Molecular FormulaC16H23Cl2N3S
Molecular Weight360.35 g/mol
Exact Mass359.10
IUPAC Name1-(3,4-dichlorophenyl)-3-[2-(2-methylpiperidin-1-yl)propyl]thiourea
SMILESCC1CCCCN1C(C)CNC(=S)Nc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C16H23Cl2N3S/c1-11-5-3-4-8-21(11)12(2)10-19-16(22)20-13-6-7-14(17)15(18)9-13/h6-7,9,11-12H,3-5,8,10H2,1-2H3,(H2,19,20,22)
InChIKeyLJOVEGNQIQUOKJ-UHFFFAOYSA-N
XLogP4.54
TPSA27.30 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.35
LogP ≤ 54.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-(4-fluorophenyl)-3-[2-(2-methylpiperidin-1-yl)propyl]thiourea
CID 43076912
1-(2,6-dimethylphenyl)-3-[2-(2-methylpiperidin-1-yl)propyl]thiourea
CID 43076889
1-(2,5-dimethylphenyl)-3-[2-(2-methylpiperidin-1-yl)propyl]thiourea
CID 43076890
1-(2,4-difluorophenyl)-3-[(2R)-2-[(2S)-2-methylpiperidin-1-yl]propyl]thiourea
CID 98682579
1-(2-chlorophenyl)-3-[(2R)-2-[(2R)-2-methylpiperidin-1-yl]propyl]urea
CID 129368276
1-(furan-2-ylmethyl)-3-[(2S)-2-[(2R)-2-methylpiperidin-1-yl]propyl]thiourea
CID 51881993
N-[(2R)-2-[(2S)-2-methylpiperidin-1-yl]propyl]pyridine-4-carboxamide
CID 98719912
(2R,6R)-N-(3,4-dichlorophenyl)-2,6-dimethylpiperidine-1-carbothioamide
CID 40642543
N-(3,4-dichlorophenyl)-2-[(2S)-2-methylpiperidin-1-yl]acetamide
CID 2697918
1-(3,4-dichlorophenyl)-3-(2-methylcyclohexyl)thiourea
CID 19652564
N-(3-amino-4-chlorophenyl)-2-(2-methylpiperidin-1-yl)propanamide
CID 16779003
1-[(2R)-2-[(2R)-2-methylpiperidin-1-yl]propyl]-3-(2,4,6-trimethylphenyl)urea
CID 129418976

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dichlorophenyl)-3-[2-(2-methylpiperidin-1-yl)propyl]thiourea?
The IUPAC name of 1-(3,4-dichlorophenyl)-3-[2-(2-methylpiperidin-1-yl)propyl]thiourea (CID 43076905) is 1-(3,4-dichlorophenyl)-3-[2-(2-methylpiperidin-1-yl)propyl]thiourea.
What is the SMILES notation for 1-(3,4-dichlorophenyl)-3-[2-(2-methylpiperidin-1-yl)propyl]thiourea?
The canonical SMILES for 1-(3,4-dichlorophenyl)-3-[2-(2-methylpiperidin-1-yl)propyl]thiourea is CC1CCCCN1C(C)CNC(=S)Nc1ccc(Cl)c(Cl)c1.
What is the InChIKey of 1-(3,4-dichlorophenyl)-3-[2-(2-methylpiperidin-1-yl)propyl]thiourea?
The InChIKey is LJOVEGNQIQUOKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23Cl2N3S/c1-11-5-3-4-8-21(11)12(2)10-19-16(22)20-13-6-7-14(17)15(18)9-13/h6-7,9,11-12H,3-5,8,10H2,1-2H3,(H2,19,20,22).
What are the key properties of 1-(3,4-dichlorophenyl)-3-[2-(2-methylpiperidin-1-yl)propyl]thiourea?
1-(3,4-dichlorophenyl)-3-[2-(2-methylpiperidin-1-yl)propyl]thiourea has a molecular weight of 360.35 g/mol, XLogP of 4.54, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dichlorophenyl)-3-[2-(2-methylpiperidin-1-yl)propyl]thiourea is sourced from PubChem (CID 43076905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).