1-amino-3-(4-piperidin-1-ylsulfonylphenyl)thiourea

C12H18N4O2S2 — CID 2803710

IUPAC1-amino-3-(4-piperidin-1-ylsulfonylphenyl)thiourea
SMILESNNC(=S)Nc1ccc(S(=O)(=O)N2CCCCC2)cc1
InChIInChI=1S/C12H18N4O2S2/c13-15-12(19)14-10-4-6-11(7-5-10)20(17,18)16-8-2-1-3-9-16/h4-7H,1-3,8-9,13H2,(H2,14,15,19)
InChIKeyFRBHHJODOZXCAS-UHFFFAOYSA-N
MW314.44 g/mol
LogP1.02
Rot. Bonds3

About 1-amino-3-(4-piperidin-1-ylsulfonylphenyl)thiourea

1-amino-3-(4-piperidin-1-ylsulfonylphenyl)thiourea (PubChem CID 2803710) has the molecular formula C12H18N4O2S2 and a molecular weight of 314.44 g/mol. Its IUPAC name is 1-amino-3-(4-piperidin-1-ylsulfonylphenyl)thiourea.

Molecular Properties

Compound Name1-amino-3-(4-piperidin-1-ylsulfonylphenyl)thiourea
PubChem CID2803710
Molecular FormulaC12H18N4O2S2
Molecular Weight314.44 g/mol
Exact Mass314.09
IUPAC Name1-amino-3-(4-piperidin-1-ylsulfonylphenyl)thiourea
SMILESNNC(=S)Nc1ccc(S(=O)(=O)N2CCCCC2)cc1
InChIInChI=1S/C12H18N4O2S2/c13-15-12(19)14-10-4-6-11(7-5-10)20(17,18)16-8-2-1-3-9-16/h4-7H,1-3,8-9,13H2,(H2,14,15,19)
InChIKeyFRBHHJODOZXCAS-UHFFFAOYSA-N
XLogP1.02
TPSA87.46 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.44
LogP ≤ 51.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

4-({[(4-Methylpiperazin-1-YL)amino]carbonothioyl}amino)benzenesulfonamide
CID 891831
(4-Sulfamoylphenyl)thiourea
CID 716519
3-[(2,3,4,5,6-Pentafluorophenyl)amino]-1-(4-sulfamoylphenyl)thiourea
CID 11441308
1-(Benzenesulfonamido)-3-(4-sulfamoylphenyl)urea
CID 118710598
4-methyl-N-(4-sulfamoylphenyl)piperazine-1-carbothioamide
CID 805196
N-(4-sulfamoylphenyl)pyrrolidine-1-carbothioamide
CID 971923
4-[(anilinocarbonothioyl)amino]-N,N-diethylbenzenesulfonamide
CID 1011535
N1-[4-(piperidinosulfonyl)phenyl]-3-methylpiperidine-1-carbothioamide
CID 2803140
1-Cyclopropyl-3-(4-sulfamoylphenyl)thiourea
CID 891589
1-Cyclohexyl-3-(4-sulfamoylphenyl)thiourea
CID 892446
4-{[(Cycloheptylamino)carbothioyl]amino}benzenesulfonamide
CID 899491
N,N-dimethyl-N'-[4-(piperidinosulfonyl)phenyl]thiourea
CID 2731113

Frequently Asked Questions

What is the IUPAC name of 1-amino-3-(4-piperidin-1-ylsulfonylphenyl)thiourea?
The IUPAC name of 1-amino-3-(4-piperidin-1-ylsulfonylphenyl)thiourea (CID 2803710) is 1-amino-3-(4-piperidin-1-ylsulfonylphenyl)thiourea.
What is the SMILES notation for 1-amino-3-(4-piperidin-1-ylsulfonylphenyl)thiourea?
The canonical SMILES for 1-amino-3-(4-piperidin-1-ylsulfonylphenyl)thiourea is NNC(=S)Nc1ccc(S(=O)(=O)N2CCCCC2)cc1.
What is the InChIKey of 1-amino-3-(4-piperidin-1-ylsulfonylphenyl)thiourea?
The InChIKey is FRBHHJODOZXCAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N4O2S2/c13-15-12(19)14-10-4-6-11(7-5-10)20(17,18)16-8-2-1-3-9-16/h4-7H,1-3,8-9,13H2,(H2,14,15,19).
What are the key properties of 1-amino-3-(4-piperidin-1-ylsulfonylphenyl)thiourea?
1-amino-3-(4-piperidin-1-ylsulfonylphenyl)thiourea has a molecular weight of 314.44 g/mol, XLogP of 1.02, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-amino-3-(4-piperidin-1-ylsulfonylphenyl)thiourea is sourced from PubChem (CID 2803710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).