1-(3-chloro-4-methylphenyl)-3-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]thiourea

C20H25ClN4S — CID 100749129

IUPAC1-(3-chloro-4-methylphenyl)-3-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]thiourea
SMILESCc1ccc(NC(=S)NCc2ccc(N3CCN(C)CC3)cc2)cc1Cl
InChIInChI=1S/C20H25ClN4S/c1-15-3-6-17(13-19(15)21)23-20(26)22-14-16-4-7-18(8-5-16)25-11-9-24(2)10-12-25/h3-8,13H,9-12,14H2,1-2H3,(H2,22,23,26)
InChIKeyRWLIXKLFJCPWHM-UHFFFAOYSA-N
MW388.97 g/mol
LogP3.89
Rot. Bonds4

About 1-(3-chloro-4-methylphenyl)-3-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]thiourea

1-(3-chloro-4-methylphenyl)-3-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]thiourea (PubChem CID 100749129) has the molecular formula C20H25ClN4S and a molecular weight of 388.97 g/mol. Its IUPAC name is 1-(3-chloro-4-methylphenyl)-3-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]thiourea.

Molecular Properties

Compound Name1-(3-chloro-4-methylphenyl)-3-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]thiourea
PubChem CID100749129
Molecular FormulaC20H25ClN4S
Molecular Weight388.97 g/mol
Exact Mass388.15
IUPAC Name1-(3-chloro-4-methylphenyl)-3-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]thiourea
SMILESCc1ccc(NC(=S)NCc2ccc(N3CCN(C)CC3)cc2)cc1Cl
InChIInChI=1S/C20H25ClN4S/c1-15-3-6-17(13-19(15)21)23-20(26)22-14-16-4-7-18(8-5-16)25-11-9-24(2)10-12-25/h3-8,13H,9-12,14H2,1-2H3,(H2,22,23,26)
InChIKeyRWLIXKLFJCPWHM-UHFFFAOYSA-N
XLogP3.89
TPSA30.54 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.97
LogP ≤ 53.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

1-(3-chloro-4-methylphenyl)-3-[[4-(2-methylimidazol-1-yl)phenyl]methyl]thiourea
CID 100640146
N-(3-chloro-4-methylphenyl)-2-[4-(4-methylpiperazin-1-yl)anilino]acetamide
CID 109008673
1-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]-3-[4-(2-oxopyrrolidin-1-yl)phenyl]thiourea
CID 100749288
methyl 2-chloro-5-[(4-piperidin-1-ylphenyl)methylcarbamothioylamino]benzoate
CID 100623885
methyl 4-chloro-3-[[4-(4-methylpiperazin-1-yl)phenyl]methylcarbamothioylamino]benzoate
CID 100749245
1-[(4-methylphenyl)methyl]-3-[4-(4-methylpiperazin-1-yl)phenyl]urea
CID 108899107
1-(3-chloro-4-methylphenyl)-3-[[1-(4-methoxyphenyl)pyrrolidin-3-yl]methyl]thiourea
CID 3493146
1-(3-chloro-4-methylphenyl)-3-[2-(4-chlorophenyl)ethyl]thiourea
CID 19649646
1-(4-fluorophenyl)-3-[(4-pyrrolidin-1-ylphenyl)methyl]thiourea
CID 100626443
N'-(3-chloro-4-methylphenyl)-N-[2-[4-(4-methoxyphenyl)piperazin-1-yl]ethyl]oxamide
CID 42268579
1-(2-ethoxyphenyl)-3-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]thiourea
CID 100749072
1-(3-chloro-4-methylphenyl)-3-[3-(4-chlorophenyl)propyl]thiourea
CID 100672727

Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-4-methylphenyl)-3-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]thiourea?
The IUPAC name of 1-(3-chloro-4-methylphenyl)-3-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]thiourea (CID 100749129) is 1-(3-chloro-4-methylphenyl)-3-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]thiourea.
What is the SMILES notation for 1-(3-chloro-4-methylphenyl)-3-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]thiourea?
The canonical SMILES for 1-(3-chloro-4-methylphenyl)-3-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]thiourea is Cc1ccc(NC(=S)NCc2ccc(N3CCN(C)CC3)cc2)cc1Cl.
What is the InChIKey of 1-(3-chloro-4-methylphenyl)-3-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]thiourea?
The InChIKey is RWLIXKLFJCPWHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25ClN4S/c1-15-3-6-17(13-19(15)21)23-20(26)22-14-16-4-7-18(8-5-16)25-11-9-24(2)10-12-25/h3-8,13H,9-12,14H2,1-2H3,(H2,22,23,26).
What are the key properties of 1-(3-chloro-4-methylphenyl)-3-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]thiourea?
1-(3-chloro-4-methylphenyl)-3-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]thiourea has a molecular weight of 388.97 g/mol, XLogP of 3.89, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-4-methylphenyl)-3-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]thiourea is sourced from PubChem (CID 100749129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).