1-(4-methylpiperazin-1-yl)-3-(4-sulfamoylphenyl)thiourea

C12H19N5O2S2 — CID 891831

IUPAC1-(4-methylpiperazin-1-yl)-3-(4-sulfamoylphenyl)thiourea
SMILESCN1CCN(NC(=S)Nc2ccc(S(N)(=O)=O)cc2)CC1
InChIInChI=1S/C12H19N5O2S2/c1-16-6-8-17(9-7-16)15-12(20)14-10-2-4-11(5-3-10)21(13,18)19/h2-5H,6-9H2,1H3,(H2,13,18,19)(H2,14,15,20)
InChIKeyBPPLIZHQOIGRPZ-UHFFFAOYSA-N
MW329.45 g/mol
LogP-0.22
Rot. Bonds3

About 1-(4-methylpiperazin-1-yl)-3-(4-sulfamoylphenyl)thiourea

1-(4-methylpiperazin-1-yl)-3-(4-sulfamoylphenyl)thiourea (PubChem CID 891831) has the molecular formula C12H19N5O2S2 and a molecular weight of 329.45 g/mol. Its IUPAC name is 1-(4-methylpiperazin-1-yl)-3-(4-sulfamoylphenyl)thiourea.

Molecular Properties

Compound Name1-(4-methylpiperazin-1-yl)-3-(4-sulfamoylphenyl)thiourea
PubChem CID891831
Molecular FormulaC12H19N5O2S2
Molecular Weight329.45 g/mol
Exact Mass329.10
IUPAC Name1-(4-methylpiperazin-1-yl)-3-(4-sulfamoylphenyl)thiourea
SMILESCN1CCN(NC(=S)Nc2ccc(S(N)(=O)=O)cc2)CC1
InChIInChI=1S/C12H19N5O2S2/c1-16-6-8-17(9-7-16)15-12(20)14-10-2-4-11(5-3-10)21(13,18)19/h2-5H,6-9H2,1H3,(H2,13,18,19)(H2,14,15,20)
InChIKeyBPPLIZHQOIGRPZ-UHFFFAOYSA-N
XLogP-0.22
TPSA90.70 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.45
LogP ≤ 5-0.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N1-[4-(piperidinosulfonyl)phenyl]hydrazine-1-carbothioamide
CID 2803710
5-{4-[3-(4-Methyl-piperazin-1-yl)-thioureido]-benzenesulfonylamino}-[1,3,4]thiadiazole-2-sulfonic acid amide
CID 44395866
4-methyl-N-(4-sulfamoylphenyl)piperazine-1-carbothioamide
CID 805196
4-[(anilinocarbonothioyl)amino]-N,N-diethylbenzenesulfonamide
CID 1011535
N1-[4-(piperidinosulfonyl)phenyl]-3-methylpiperidine-1-carbothioamide
CID 2803140
N,N-dimethyl-N'-[4-(piperidinosulfonyl)phenyl]thiourea
CID 2731113
N1-[4-(piperidinosulfonyl)phenyl]-2,2-dimethylhydrazine-1-carbothioamide
CID 2803074
N-isobutyryl-N'-{4-[(4-methyl-1-piperazinyl)sulfonyl]phenyl}thiourea
CID 1792526
1-(Tert-butylamino)-3-(4-morpholin-4-ylsulfonylphenyl)thiourea
CID 2421720
4-[3-(2-Dimethylamino-ethyl)-thioureido]-benzenesulfonamide
CID 11848185
N-[4-(aminosulfonyl)phenyl]-2-(4-methylpiperazin-1-yl)hydrazinecarbothioamide
CID 44389836
1-[3-[4-(3-Aminopropyl)piperazin-1-yl]propylamino]-3-(4-sulfamoylphenyl)thiourea
CID 44389844

Frequently Asked Questions

What is the IUPAC name of 1-(4-methylpiperazin-1-yl)-3-(4-sulfamoylphenyl)thiourea?
The IUPAC name of 1-(4-methylpiperazin-1-yl)-3-(4-sulfamoylphenyl)thiourea (CID 891831) is 1-(4-methylpiperazin-1-yl)-3-(4-sulfamoylphenyl)thiourea.
What is the SMILES notation for 1-(4-methylpiperazin-1-yl)-3-(4-sulfamoylphenyl)thiourea?
The canonical SMILES for 1-(4-methylpiperazin-1-yl)-3-(4-sulfamoylphenyl)thiourea is CN1CCN(NC(=S)Nc2ccc(S(N)(=O)=O)cc2)CC1.
What is the InChIKey of 1-(4-methylpiperazin-1-yl)-3-(4-sulfamoylphenyl)thiourea?
The InChIKey is BPPLIZHQOIGRPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N5O2S2/c1-16-6-8-17(9-7-16)15-12(20)14-10-2-4-11(5-3-10)21(13,18)19/h2-5H,6-9H2,1H3,(H2,13,18,19)(H2,14,15,20).
What are the key properties of 1-(4-methylpiperazin-1-yl)-3-(4-sulfamoylphenyl)thiourea?
1-(4-methylpiperazin-1-yl)-3-(4-sulfamoylphenyl)thiourea has a molecular weight of 329.45 g/mol, XLogP of -0.22, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methylpiperazin-1-yl)-3-(4-sulfamoylphenyl)thiourea is sourced from PubChem (CID 891831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).