1-(4-chlorophenyl)-3-(1-propylpiperidin-1-ium-4-yl)thiourea

C15H23ClN3S+ — CID 9096501

IUPAC1-(4-chlorophenyl)-3-(1-propylpiperidin-1-ium-4-yl)thiourea
SMILESCCC[NH+]1CCC(NC(=S)Nc2ccc(Cl)cc2)CC1
InChIInChI=1S/C15H22ClN3S/c1-2-9-19-10-7-14(8-11-19)18-15(20)17-13-5-3-12(16)4-6-13/h3-6,14H,2,7-11H2,1H3,(H2,17,18,20)/p+1
InChIKeyDCORWNLKBYYXMJ-UHFFFAOYSA-O
MW312.89 g/mol
LogP2.08
Rot. Bonds4

About 1-(4-chlorophenyl)-3-(1-propylpiperidin-1-ium-4-yl)thiourea

1-(4-chlorophenyl)-3-(1-propylpiperidin-1-ium-4-yl)thiourea (PubChem CID 9096501) has the molecular formula C15H23ClN3S+ and a molecular weight of 312.89 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-3-(1-propylpiperidin-1-ium-4-yl)thiourea.

Molecular Properties

Compound Name1-(4-chlorophenyl)-3-(1-propylpiperidin-1-ium-4-yl)thiourea
PubChem CID9096501
Molecular FormulaC15H23ClN3S+
Molecular Weight312.89 g/mol
Exact Mass312.13
IUPAC Name1-(4-chlorophenyl)-3-(1-propylpiperidin-1-ium-4-yl)thiourea
SMILESCCC[NH+]1CCC(NC(=S)Nc2ccc(Cl)cc2)CC1
InChIInChI=1S/C15H22ClN3S/c1-2-9-19-10-7-14(8-11-19)18-15(20)17-13-5-3-12(16)4-6-13/h3-6,14H,2,7-11H2,1H3,(H2,17,18,20)/p+1
InChIKeyDCORWNLKBYYXMJ-UHFFFAOYSA-O
XLogP2.08
TPSA28.50 Ų
H-Bond Donors3
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.89
LogP ≤ 52.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 1-(4-chlorophenyl)-3-(1-propylpiperidin-1-ium-4-yl)thiourea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(4-chlorophenyl)-3-cyclododecylthiourea
CID 17263329
1-(4-chlorophenyl)-3-(cyclopentylcarbamothioylamino)thiourea
CID 971925
1-(1-benzylpiperidin-1-ium-4-yl)-3-(4-methylphenyl)thiourea
CID 2464474
N-(4-chlorophenyl)-4-propylpiperazin-4-ium-1-carboxamide
CID 9166248
1-(4-chlorophenyl)-3-(8-cyclopropyl-8-azabicyclo[3.2.1]octan-3-yl)thiourea
CID 43813844
1-(4-chlorophenyl)-3-[(1S,5R)-9-cyclopropyl-9-azoniabicyclo[3.3.1]nonan-3-yl]thiourea
CID 7402927
1-(1-benzylpiperidin-1-ium-4-yl)-3-(4-fluorophenyl)thiourea
CID 7469935
1-cycloheptyl-3-(4-ethoxyphenyl)thiourea
CID 8627943
1-phenyl-3-(4-propylcyclohexyl)thiourea
CID 115591592
1-(3-chloro-4-fluorophenyl)-3-cyclopentylthiourea
CID 2105676
1-(4-chlorophenyl)-3-(9-cyclopentyl-9-azabicyclo[3.3.1]nonan-3-yl)thiourea
CID 3218010
1-(4-chloro-3-fluorophenyl)-3-cyclohexylthiourea
CID 115577568

Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)-3-(1-propylpiperidin-1-ium-4-yl)thiourea?
The IUPAC name of 1-(4-chlorophenyl)-3-(1-propylpiperidin-1-ium-4-yl)thiourea (CID 9096501) is 1-(4-chlorophenyl)-3-(1-propylpiperidin-1-ium-4-yl)thiourea.
What is the SMILES notation for 1-(4-chlorophenyl)-3-(1-propylpiperidin-1-ium-4-yl)thiourea?
The canonical SMILES for 1-(4-chlorophenyl)-3-(1-propylpiperidin-1-ium-4-yl)thiourea is CCC[NH+]1CCC(NC(=S)Nc2ccc(Cl)cc2)CC1.
What is the InChIKey of 1-(4-chlorophenyl)-3-(1-propylpiperidin-1-ium-4-yl)thiourea?
The InChIKey is DCORWNLKBYYXMJ-UHFFFAOYSA-O. The full InChI is InChI=1S/C15H22ClN3S/c1-2-9-19-10-7-14(8-11-19)18-15(20)17-13-5-3-12(16)4-6-13/h3-6,14H,2,7-11H2,1H3,(H2,17,18,20)/p+1.
What are the key properties of 1-(4-chlorophenyl)-3-(1-propylpiperidin-1-ium-4-yl)thiourea?
1-(4-chlorophenyl)-3-(1-propylpiperidin-1-ium-4-yl)thiourea has a molecular weight of 312.89 g/mol, XLogP of 2.08, 4 rotatable bonds, 3 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)-3-(1-propylpiperidin-1-ium-4-yl)thiourea is sourced from PubChem (CID 9096501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).