1-cyclohexyl-3-[(4-sulfamoylphenyl)methyl]thiourea

C14H21N3O2S2 — CID 978218

IUPAC1-cyclohexyl-3-[(4-sulfamoylphenyl)methyl]thiourea
SMILESNS(=O)(=O)c1ccc(CNC(=S)NC2CCCCC2)cc1
InChIInChI=1S/C14H21N3O2S2/c15-21(18,19)13-8-6-11(7-9-13)10-16-14(20)17-12-4-2-1-3-5-12/h6-9,12H,1-5,10H2,(H2,15,18,19)(H2,16,17,20)
InChIKeyNPEWWESZMIFOGO-UHFFFAOYSA-N
MW327.47 g/mol
LogP1.63
Rot. Bonds4

About 1-cyclohexyl-3-[(4-sulfamoylphenyl)methyl]thiourea

1-cyclohexyl-3-[(4-sulfamoylphenyl)methyl]thiourea (PubChem CID 978218) has the molecular formula C14H21N3O2S2 and a molecular weight of 327.47 g/mol. Its IUPAC name is 1-cyclohexyl-3-[(4-sulfamoylphenyl)methyl]thiourea.

Molecular Properties

Compound Name1-cyclohexyl-3-[(4-sulfamoylphenyl)methyl]thiourea
PubChem CID978218
Molecular FormulaC14H21N3O2S2
Molecular Weight327.47 g/mol
Exact Mass327.11
IUPAC Name1-cyclohexyl-3-[(4-sulfamoylphenyl)methyl]thiourea
SMILESNS(=O)(=O)c1ccc(CNC(=S)NC2CCCCC2)cc1
InChIInChI=1S/C14H21N3O2S2/c15-21(18,19)13-8-6-11(7-9-13)10-16-14(20)17-12-4-2-1-3-5-12/h6-9,12H,1-5,10H2,(H2,15,18,19)(H2,16,17,20)
InChIKeyNPEWWESZMIFOGO-UHFFFAOYSA-N
XLogP1.63
TPSA84.22 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.47
LogP ≤ 51.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-cyclohexyl-3-[(4-sulfamoylphenyl)methyl]thiourea?
The IUPAC name of 1-cyclohexyl-3-[(4-sulfamoylphenyl)methyl]thiourea (CID 978218) is 1-cyclohexyl-3-[(4-sulfamoylphenyl)methyl]thiourea.
What is the SMILES notation for 1-cyclohexyl-3-[(4-sulfamoylphenyl)methyl]thiourea?
The canonical SMILES for 1-cyclohexyl-3-[(4-sulfamoylphenyl)methyl]thiourea is NS(=O)(=O)c1ccc(CNC(=S)NC2CCCCC2)cc1.
What is the InChIKey of 1-cyclohexyl-3-[(4-sulfamoylphenyl)methyl]thiourea?
The InChIKey is NPEWWESZMIFOGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3O2S2/c15-21(18,19)13-8-6-11(7-9-13)10-16-14(20)17-12-4-2-1-3-5-12/h6-9,12H,1-5,10H2,(H2,15,18,19)(H2,16,17,20).
What are the key properties of 1-cyclohexyl-3-[(4-sulfamoylphenyl)methyl]thiourea?
1-cyclohexyl-3-[(4-sulfamoylphenyl)methyl]thiourea has a molecular weight of 327.47 g/mol, XLogP of 1.63, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclohexyl-3-[(4-sulfamoylphenyl)methyl]thiourea is sourced from PubChem (CID 978218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).