N-[[4-(oxolan-2-ylmethylsulfamoyl)phenyl]carbamothioyl]cyclohexanecarboxamide

C19H27N3O4S2 — CID 17161282

IUPACN-[[4-(oxolan-2-ylmethylsulfamoyl)phenyl]carbamothioyl]cyclohexanecarboxamide
SMILESO=C(NC(=S)Nc1ccc(S(=O)(=O)NCC2CCCO2)cc1)C1CCCCC1
InChIInChI=1S/C19H27N3O4S2/c23-18(14-5-2-1-3-6-14)22-19(27)21-15-8-10-17(11-9-15)28(24,25)20-13-16-7-4-12-26-16/h8-11,14,16,20H,1-7,12-13H2,(H2,21,22,23,27)
InChIKeyUZCGRCNZJTXYIB-UHFFFAOYSA-N
MW425.58 g/mol
LogP2.54
Rot. Bonds6

About N-[[4-(oxolan-2-ylmethylsulfamoyl)phenyl]carbamothioyl]cyclohexanecarboxamide

N-[[4-(oxolan-2-ylmethylsulfamoyl)phenyl]carbamothioyl]cyclohexanecarboxamide (PubChem CID 17161282) has the molecular formula C19H27N3O4S2 and a molecular weight of 425.58 g/mol. Its IUPAC name is N-[[4-(oxolan-2-ylmethylsulfamoyl)phenyl]carbamothioyl]cyclohexanecarboxamide.

Molecular Properties

Compound NameN-[[4-(oxolan-2-ylmethylsulfamoyl)phenyl]carbamothioyl]cyclohexanecarboxamide
PubChem CID17161282
Molecular FormulaC19H27N3O4S2
Molecular Weight425.58 g/mol
Exact Mass425.14
IUPAC NameN-[[4-(oxolan-2-ylmethylsulfamoyl)phenyl]carbamothioyl]cyclohexanecarboxamide
SMILESO=C(NC(=S)Nc1ccc(S(=O)(=O)NCC2CCCO2)cc1)C1CCCCC1
InChIInChI=1S/C19H27N3O4S2/c23-18(14-5-2-1-3-6-14)22-19(27)21-15-8-10-17(11-9-15)28(24,25)20-13-16-7-4-12-26-16/h8-11,14,16,20H,1-7,12-13H2,(H2,21,22,23,27)
InChIKeyUZCGRCNZJTXYIB-UHFFFAOYSA-N
XLogP2.54
TPSA96.53 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.58
LogP ≤ 52.54
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

N-[[4-(oxolan-2-ylmethylsulfamoyl)phenyl]carbamothioyl]acetamide
CID 17161298
N-[[4-(oxolan-2-ylmethylsulfamoyl)phenyl]carbamothioyl]benzamide
CID 17161277
3-chloro-N-[[4-(oxolan-2-ylmethylsulfamoyl)phenyl]carbamothioyl]benzamide
CID 17161309
3,4,5-trimethoxy-N-[[4-(oxolan-2-ylmethylsulfamoyl)phenyl]carbamothioyl]benzamide
CID 17161275
N-[[4-(oxolan-2-ylmethylsulfamoyl)phenyl]carbamothioyl]-4-propoxybenzamide
CID 17161319
2-(2-methoxyethoxy)-N-[[4-(oxolan-2-ylmethylsulfamoyl)phenyl]carbamothioyl]benzamide
CID 17161353
N-[[4-(furan-2-ylmethylsulfamoyl)phenyl]carbamothioyl]cyclohexanecarboxamide
CID 17171044
2,6-dichloro-N-[4-(oxolan-2-ylmethylsulfamoyl)phenyl]benzamide
CID 3158279
4-[[(2R)-oxolan-2-yl]methylsulfamoyl]benzoic acid
CID 796841
N-[[4-(oxolan-2-ylmethoxy)phenyl]carbamothioyl]cyclopropanecarboxamide
CID 4958027
N-[[4-[(3,4-dimethylphenyl)sulfamoyl]phenyl]carbamothioyl]cyclohexanecarboxamide
CID 1015506
N-[4-(oxolan-2-ylmethylsulfamoyl)phenyl]-2,2-diphenylacetamide
CID 17147844

Frequently Asked Questions

What is the IUPAC name of N-[[4-(oxolan-2-ylmethylsulfamoyl)phenyl]carbamothioyl]cyclohexanecarboxamide?
The IUPAC name of N-[[4-(oxolan-2-ylmethylsulfamoyl)phenyl]carbamothioyl]cyclohexanecarboxamide (CID 17161282) is N-[[4-(oxolan-2-ylmethylsulfamoyl)phenyl]carbamothioyl]cyclohexanecarboxamide.
What is the SMILES notation for N-[[4-(oxolan-2-ylmethylsulfamoyl)phenyl]carbamothioyl]cyclohexanecarboxamide?
The canonical SMILES for N-[[4-(oxolan-2-ylmethylsulfamoyl)phenyl]carbamothioyl]cyclohexanecarboxamide is O=C(NC(=S)Nc1ccc(S(=O)(=O)NCC2CCCO2)cc1)C1CCCCC1.
What is the InChIKey of N-[[4-(oxolan-2-ylmethylsulfamoyl)phenyl]carbamothioyl]cyclohexanecarboxamide?
The InChIKey is UZCGRCNZJTXYIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27N3O4S2/c23-18(14-5-2-1-3-6-14)22-19(27)21-15-8-10-17(11-9-15)28(24,25)20-13-16-7-4-12-26-16/h8-11,14,16,20H,1-7,12-13H2,(H2,21,22,23,27).
What are the key properties of N-[[4-(oxolan-2-ylmethylsulfamoyl)phenyl]carbamothioyl]cyclohexanecarboxamide?
N-[[4-(oxolan-2-ylmethylsulfamoyl)phenyl]carbamothioyl]cyclohexanecarboxamide has a molecular weight of 425.58 g/mol, XLogP of 2.54, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(oxolan-2-ylmethylsulfamoyl)phenyl]carbamothioyl]cyclohexanecarboxamide is sourced from PubChem (CID 17161282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).