1-(3,5-dichlorophenyl)-3-[2-(4-phenylpiperazin-1-yl)propyl]thiourea

C20H24Cl2N4S — CID 55685131

IUPAC1-(3,5-dichlorophenyl)-3-[2-(4-phenylpiperazin-1-yl)propyl]thiourea
SMILESCC(CNC(=S)Nc1cc(Cl)cc(Cl)c1)N1CCN(c2ccccc2)CC1
InChIInChI=1S/C20H24Cl2N4S/c1-15(14-23-20(27)24-18-12-16(21)11-17(22)13-18)25-7-9-26(10-8-25)19-5-3-2-4-6-19/h2-6,11-13,15H,7-10,14H2,1H3,(H2,23,24,27)
InChIKeySRQZULOBQRJDKU-UHFFFAOYSA-N
MW423.41 g/mol
LogP4.49
Rot. Bonds5

About 1-(3,5-dichlorophenyl)-3-[2-(4-phenylpiperazin-1-yl)propyl]thiourea

1-(3,5-dichlorophenyl)-3-[2-(4-phenylpiperazin-1-yl)propyl]thiourea (PubChem CID 55685131) has the molecular formula C20H24Cl2N4S and a molecular weight of 423.41 g/mol. Its IUPAC name is 1-(3,5-dichlorophenyl)-3-[2-(4-phenylpiperazin-1-yl)propyl]thiourea.

Molecular Properties

Compound Name1-(3,5-dichlorophenyl)-3-[2-(4-phenylpiperazin-1-yl)propyl]thiourea
PubChem CID55685131
Molecular FormulaC20H24Cl2N4S
Molecular Weight423.41 g/mol
Exact Mass422.11
IUPAC Name1-(3,5-dichlorophenyl)-3-[2-(4-phenylpiperazin-1-yl)propyl]thiourea
SMILESCC(CNC(=S)Nc1cc(Cl)cc(Cl)c1)N1CCN(c2ccccc2)CC1
InChIInChI=1S/C20H24Cl2N4S/c1-15(14-23-20(27)24-18-12-16(21)11-17(22)13-18)25-7-9-26(10-8-25)19-5-3-2-4-6-19/h2-6,11-13,15H,7-10,14H2,1H3,(H2,23,24,27)
InChIKeySRQZULOBQRJDKU-UHFFFAOYSA-N
XLogP4.49
TPSA30.54 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.41
LogP ≤ 54.49
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-(3-methylsulfanylpropyl)-3-[(2R)-2-(4-phenylpiperazin-1-yl)propyl]thiourea
CID 51881947
1-(2-morpholin-4-ylethyl)-3-[2-(4-phenylpiperazin-1-yl)propyl]thiourea
CID 43076858
1-(2-hydroxyethyl)-3-[2-(4-phenylpiperazin-1-yl)propyl]urea
CID 110894090
N'-[(4-chlorophenyl)methyl]-N'-methyl-N-[2-(4-phenylpiperazin-1-yl)propyl]oxamide
CID 167938428
2-(4-aminophenyl)-N-[2-(4-phenylpiperazin-1-yl)propyl]acetamide
CID 119902072
N-[2-(4-phenylpiperazin-1-yl)propyl]bicyclo[1.1.0]butane-1-carboxamide
CID 167795317
4-amino-N-[2-(4-phenylpiperazin-1-yl)propyl]pentanamide
CID 120566019
2-methyl-1-(3-methylbutan-2-yl)-3-[2-(4-phenylpiperazin-1-yl)propyl]guanidine
CID 111001255
2-[4-(3-chlorophenyl)piperazin-1-yl]-N-methylpropan-1-amine
CID 55069987
2-bromo-4-fluoro-N-[2-(4-phenylpiperazin-1-yl)propyl]benzamide
CID 55694970
2,4-dimethyl-N-[2-(4-phenylpiperazin-1-yl)propyl]benzamide
CID 55694971
3-(4-ethylphenyl)-N-[2-(4-phenylpiperazin-1-yl)propyl]propanamide
CID 55695053

Frequently Asked Questions

What is the IUPAC name of 1-(3,5-dichlorophenyl)-3-[2-(4-phenylpiperazin-1-yl)propyl]thiourea?
The IUPAC name of 1-(3,5-dichlorophenyl)-3-[2-(4-phenylpiperazin-1-yl)propyl]thiourea (CID 55685131) is 1-(3,5-dichlorophenyl)-3-[2-(4-phenylpiperazin-1-yl)propyl]thiourea.
What is the SMILES notation for 1-(3,5-dichlorophenyl)-3-[2-(4-phenylpiperazin-1-yl)propyl]thiourea?
The canonical SMILES for 1-(3,5-dichlorophenyl)-3-[2-(4-phenylpiperazin-1-yl)propyl]thiourea is CC(CNC(=S)Nc1cc(Cl)cc(Cl)c1)N1CCN(c2ccccc2)CC1.
What is the InChIKey of 1-(3,5-dichlorophenyl)-3-[2-(4-phenylpiperazin-1-yl)propyl]thiourea?
The InChIKey is SRQZULOBQRJDKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24Cl2N4S/c1-15(14-23-20(27)24-18-12-16(21)11-17(22)13-18)25-7-9-26(10-8-25)19-5-3-2-4-6-19/h2-6,11-13,15H,7-10,14H2,1H3,(H2,23,24,27).
What are the key properties of 1-(3,5-dichlorophenyl)-3-[2-(4-phenylpiperazin-1-yl)propyl]thiourea?
1-(3,5-dichlorophenyl)-3-[2-(4-phenylpiperazin-1-yl)propyl]thiourea has a molecular weight of 423.41 g/mol, XLogP of 4.49, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,5-dichlorophenyl)-3-[2-(4-phenylpiperazin-1-yl)propyl]thiourea is sourced from PubChem (CID 55685131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).