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

C12H18ClN4S+ — CID 7318966

IUPAC1-(4-chlorophenyl)-3-(4-methylpiperazin-4-ium-1-yl)thiourea
SMILESC[NH+]1CCN(NC(=S)Nc2ccc(Cl)cc2)CC1
InChIInChI=1S/C12H17ClN4S/c1-16-6-8-17(9-7-16)15-12(18)14-11-4-2-10(13)3-5-11/h2-5H,6-9H2,1H3,(H2,14,15,18)/p+1
InChIKeyOOBHBXREVQFFTJ-UHFFFAOYSA-O
MW285.82 g/mol
LogP0.37
Rot. Bonds2

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

1-(4-chlorophenyl)-3-(4-methylpiperazin-4-ium-1-yl)thiourea (PubChem CID 7318966) has the molecular formula C12H18ClN4S+ and a molecular weight of 285.82 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-3-(4-methylpiperazin-4-ium-1-yl)thiourea.

Molecular Properties

Compound Name1-(4-chlorophenyl)-3-(4-methylpiperazin-4-ium-1-yl)thiourea
PubChem CID7318966
Molecular FormulaC12H18ClN4S+
Molecular Weight285.82 g/mol
Exact Mass285.09
IUPAC Name1-(4-chlorophenyl)-3-(4-methylpiperazin-4-ium-1-yl)thiourea
SMILESC[NH+]1CCN(NC(=S)Nc2ccc(Cl)cc2)CC1
InChIInChI=1S/C12H17ClN4S/c1-16-6-8-17(9-7-16)15-12(18)14-11-4-2-10(13)3-5-11/h2-5H,6-9H2,1H3,(H2,14,15,18)/p+1
InChIKeyOOBHBXREVQFFTJ-UHFFFAOYSA-O
XLogP0.37
TPSA31.74 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.82
LogP ≤ 50.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-(4-chlorophenyl)-2-(4-methylpiperazin-4-ium-1-yl)-2-sulfanylideneacetamide
CID 7375562
N-(3,4-dichlorophenyl)-4-methylpiperazin-4-ium-1-carbothioamide
CID 4744709
1-(4-chlorophenyl)-3-(1,2,4-triazol-4-yl)thiourea
CID 1481336
3-(4-chlorophenyl)-1,1-dimethylthiourea;hydroiodide
CID 118931463
1-N,4-N-bis(4-chlorophenyl)piperazine-1,4-dicarbothioamide
CID 4076221
1-(3-chloro-4-methylphenyl)-3-morpholin-4-ylthiourea
CID 19653735
3-(4-chlorophenyl)-1-methyl-1-propan-2-ylthiourea
CID 8669365
1-(4-methylpiperazin-1-yl)-3-(4-methylsulfanylphenyl)thiourea
CID 139234961
2-(2,4-dichlorophenyl)-N-(4-methylpiperazin-4-ium-1-yl)acetamide
CID 9204698
1-(4-chlorophenyl)-3-(4-methylpiperazin-1-yl)urea
CID 3626403
1-(4-bromophenyl)-3-[4-[(4-chlorophenyl)carbamothioylamino]phenyl]thiourea
CID 18982691
5-bromo-2-chloro-N-[[4-(4-methylpiperazin-4-ium-1-yl)phenyl]carbamothioyl]benzamide
CID 2197445

Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)-3-(4-methylpiperazin-4-ium-1-yl)thiourea?
The IUPAC name of 1-(4-chlorophenyl)-3-(4-methylpiperazin-4-ium-1-yl)thiourea (CID 7318966) is 1-(4-chlorophenyl)-3-(4-methylpiperazin-4-ium-1-yl)thiourea.
What is the SMILES notation for 1-(4-chlorophenyl)-3-(4-methylpiperazin-4-ium-1-yl)thiourea?
The canonical SMILES for 1-(4-chlorophenyl)-3-(4-methylpiperazin-4-ium-1-yl)thiourea is C[NH+]1CCN(NC(=S)Nc2ccc(Cl)cc2)CC1.
What is the InChIKey of 1-(4-chlorophenyl)-3-(4-methylpiperazin-4-ium-1-yl)thiourea?
The InChIKey is OOBHBXREVQFFTJ-UHFFFAOYSA-O. The full InChI is InChI=1S/C12H17ClN4S/c1-16-6-8-17(9-7-16)15-12(18)14-11-4-2-10(13)3-5-11/h2-5H,6-9H2,1H3,(H2,14,15,18)/p+1.
What are the key properties of 1-(4-chlorophenyl)-3-(4-methylpiperazin-4-ium-1-yl)thiourea?
1-(4-chlorophenyl)-3-(4-methylpiperazin-4-ium-1-yl)thiourea has a molecular weight of 285.82 g/mol, XLogP of 0.37, 2 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)-3-(4-methylpiperazin-4-ium-1-yl)thiourea is sourced from PubChem (CID 7318966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).