1-(3-chloro-4-methoxyphenyl)-3-[3-(4-methylpiperazin-1-yl)propyl]thiourea

C16H25ClN4OS — CID 3593529

IUPAC1-(3-chloro-4-methoxyphenyl)-3-[3-(4-methylpiperazin-1-yl)propyl]thiourea
SMILESCOc1ccc(NC(=S)NCCCN2CCN(C)CC2)cc1Cl
InChIInChI=1S/C16H25ClN4OS/c1-20-8-10-21(11-9-20)7-3-6-18-16(23)19-13-4-5-15(22-2)14(17)12-13/h4-5,12H,3,6-11H2,1-2H3,(H2,18,19,23)
InChIKeyWBOSMISFPCGQMQ-UHFFFAOYSA-N
MW356.92 g/mol
LogP2.27
Rot. Bonds6

About 1-(3-chloro-4-methoxyphenyl)-3-[3-(4-methylpiperazin-1-yl)propyl]thiourea

1-(3-chloro-4-methoxyphenyl)-3-[3-(4-methylpiperazin-1-yl)propyl]thiourea (PubChem CID 3593529) has the molecular formula C16H25ClN4OS and a molecular weight of 356.92 g/mol. Its IUPAC name is 1-(3-chloro-4-methoxyphenyl)-3-[3-(4-methylpiperazin-1-yl)propyl]thiourea.

Molecular Properties

Compound Name1-(3-chloro-4-methoxyphenyl)-3-[3-(4-methylpiperazin-1-yl)propyl]thiourea
PubChem CID3593529
Molecular FormulaC16H25ClN4OS
Molecular Weight356.92 g/mol
Exact Mass356.14
IUPAC Name1-(3-chloro-4-methoxyphenyl)-3-[3-(4-methylpiperazin-1-yl)propyl]thiourea
SMILESCOc1ccc(NC(=S)NCCCN2CCN(C)CC2)cc1Cl
InChIInChI=1S/C16H25ClN4OS/c1-20-8-10-21(11-9-20)7-3-6-18-16(23)19-13-4-5-15(22-2)14(17)12-13/h4-5,12H,3,6-11H2,1-2H3,(H2,18,19,23)
InChIKeyWBOSMISFPCGQMQ-UHFFFAOYSA-N
XLogP2.27
TPSA39.77 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.92
LogP ≤ 52.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-(3-chloro-4-methoxyphenyl)-3-(3-morpholin-4-ylpropyl)thiourea
CID 8618840
1-(3-chloro-4-methoxyphenyl)-3-[3-(2-ethylpiperidin-1-yl)propyl]thiourea
CID 133154550
methyl 2-chloro-5-(3-piperidin-1-ylpropylcarbamothioylamino)benzoate
CID 100620923
1-(3-chloro-4-methoxyphenyl)-2-[3-(4-methyl-1,4-diazepan-1-yl)propyl]guanidine;hydroiodide
CID 111091691
1-(3,4-dimethoxyphenyl)-3-[3-[(3R,5S)-3,5-dimethylpiperidin-1-yl]propyl]thiourea
CID 100736521
1-(4-chlorophenyl)-3-[3-(4-ethylpiperazin-1-yl)propyl]thiourea
CID 17382313
1-(5-chloro-2,4-dimethoxyphenyl)-3-(3-morpholin-4-ylpropyl)thiourea
CID 8748306
N'-(3-chloro-4-methoxyphenyl)-N-[3-(2-oxopyrrolidin-1-yl)propyl]oxamide
CID 44902400
1-(3-chloro-4-methoxyphenyl)-3-[[2-(morpholin-4-ylmethyl)phenyl]methyl]thiourea
CID 100749481
N'-(3-chloro-4-methoxyphenyl)-N-[2-[4-(4-methoxyphenyl)piperazin-1-yl]ethyl]oxamide
CID 42268515
2-[3-(4-benzylpiperazin-1-yl)propyl]-1-(3-chloro-4-methoxyphenyl)guanidine
CID 111059159
2-[3-(4-benzylpiperazin-1-yl)propyl]-1-(3-chloro-4-methoxyphenyl)guanidine;hydroiodide
CID 111059158

Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-4-methoxyphenyl)-3-[3-(4-methylpiperazin-1-yl)propyl]thiourea?
The IUPAC name of 1-(3-chloro-4-methoxyphenyl)-3-[3-(4-methylpiperazin-1-yl)propyl]thiourea (CID 3593529) is 1-(3-chloro-4-methoxyphenyl)-3-[3-(4-methylpiperazin-1-yl)propyl]thiourea.
What is the SMILES notation for 1-(3-chloro-4-methoxyphenyl)-3-[3-(4-methylpiperazin-1-yl)propyl]thiourea?
The canonical SMILES for 1-(3-chloro-4-methoxyphenyl)-3-[3-(4-methylpiperazin-1-yl)propyl]thiourea is COc1ccc(NC(=S)NCCCN2CCN(C)CC2)cc1Cl.
What is the InChIKey of 1-(3-chloro-4-methoxyphenyl)-3-[3-(4-methylpiperazin-1-yl)propyl]thiourea?
The InChIKey is WBOSMISFPCGQMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25ClN4OS/c1-20-8-10-21(11-9-20)7-3-6-18-16(23)19-13-4-5-15(22-2)14(17)12-13/h4-5,12H,3,6-11H2,1-2H3,(H2,18,19,23).
What are the key properties of 1-(3-chloro-4-methoxyphenyl)-3-[3-(4-methylpiperazin-1-yl)propyl]thiourea?
1-(3-chloro-4-methoxyphenyl)-3-[3-(4-methylpiperazin-1-yl)propyl]thiourea has a molecular weight of 356.92 g/mol, XLogP of 2.27, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-4-methoxyphenyl)-3-[3-(4-methylpiperazin-1-yl)propyl]thiourea is sourced from PubChem (CID 3593529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).