[4-[(5-hydroxy-5-methylhexyl)sulfamoyl]phenyl]thiourea

C14H23N3O3S2 — CID 142932247

IUPAC[4-[(5-hydroxy-5-methylhexyl)sulfamoyl]phenyl]thiourea
SMILESCC(C)(O)CCCCNS(=O)(=O)c1ccc(NC(N)=S)cc1
InChIInChI=1S/C14H23N3O3S2/c1-14(2,18)9-3-4-10-16-22(19,20)12-7-5-11(6-8-12)17-13(15)21/h5-8,16,18H,3-4,9-10H2,1-2H3,(H3,15,17,21)
InChIKeyHMKPLQKMWICBNA-UHFFFAOYSA-N
MW345.49 g/mol
LogP1.56
Rot. Bonds8

About [4-[(5-hydroxy-5-methylhexyl)sulfamoyl]phenyl]thiourea

[4-[(5-hydroxy-5-methylhexyl)sulfamoyl]phenyl]thiourea (PubChem CID 142932247) has the molecular formula C14H23N3O3S2 and a molecular weight of 345.49 g/mol. Its IUPAC name is [4-[(5-hydroxy-5-methylhexyl)sulfamoyl]phenyl]thiourea.

Molecular Properties

Compound Name[4-[(5-hydroxy-5-methylhexyl)sulfamoyl]phenyl]thiourea
PubChem CID142932247
Molecular FormulaC14H23N3O3S2
Molecular Weight345.49 g/mol
Exact Mass345.12
IUPAC Name[4-[(5-hydroxy-5-methylhexyl)sulfamoyl]phenyl]thiourea
SMILESCC(C)(O)CCCCNS(=O)(=O)c1ccc(NC(N)=S)cc1
InChIInChI=1S/C14H23N3O3S2/c1-14(2,18)9-3-4-10-16-22(19,20)12-7-5-11(6-8-12)17-13(15)21/h5-8,16,18H,3-4,9-10H2,1-2H3,(H3,15,17,21)
InChIKeyHMKPLQKMWICBNA-UHFFFAOYSA-N
XLogP1.56
TPSA104.45 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.49
LogP ≤ 51.56
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[4-(3-methoxypropylsulfamoyl)phenyl]thiourea
CID 169358592
N-[4-(4-aminobutylsulfamoyl)phenyl]acetamide;hydrochloride
CID 120583378
1-[4-(2-aminoethylsulfamoyl)phenyl]-3-tert-butylthiourea;hydrochloride
CID 155559406
N-[4-(6-chlorohexylsulfamoyl)phenyl]acetamide
CID 107849118
potassium 4-(carbamothioylamino)benzenesulfonate
CID 119026270
N-[4-[(2-amino-2-sulfanylideneethyl)sulfamoyl]phenyl]acetamide
CID 61127681
N-[4-[3-(methylamino)propylsulfamoyl]phenyl]acetamide
CID 43602837
2,2,2-trichloro-N-[4-(hexylsulfamoyl)phenyl]acetamide
CID 4105692
[4-(furan-2-ylmethylsulfamoyl)phenyl]thiourea
CID 169358880
4-[(4-acetamidophenyl)sulfonylamino]butanoate
CID 2385404
5-[(4-carbamothioylphenyl)sulfonylamino]pentanamide
CID 106237168
N-[4-[(1-amino-2-methyl-1-sulfanylidenepropan-2-yl)sulfamoyl]phenyl]acetamide
CID 61120241

Frequently Asked Questions

What is the IUPAC name of [4-[(5-hydroxy-5-methylhexyl)sulfamoyl]phenyl]thiourea?
The IUPAC name of [4-[(5-hydroxy-5-methylhexyl)sulfamoyl]phenyl]thiourea (CID 142932247) is [4-[(5-hydroxy-5-methylhexyl)sulfamoyl]phenyl]thiourea.
What is the SMILES notation for [4-[(5-hydroxy-5-methylhexyl)sulfamoyl]phenyl]thiourea?
The canonical SMILES for [4-[(5-hydroxy-5-methylhexyl)sulfamoyl]phenyl]thiourea is CC(C)(O)CCCCNS(=O)(=O)c1ccc(NC(N)=S)cc1.
What is the InChIKey of [4-[(5-hydroxy-5-methylhexyl)sulfamoyl]phenyl]thiourea?
The InChIKey is HMKPLQKMWICBNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23N3O3S2/c1-14(2,18)9-3-4-10-16-22(19,20)12-7-5-11(6-8-12)17-13(15)21/h5-8,16,18H,3-4,9-10H2,1-2H3,(H3,15,17,21).
What are the key properties of [4-[(5-hydroxy-5-methylhexyl)sulfamoyl]phenyl]thiourea?
[4-[(5-hydroxy-5-methylhexyl)sulfamoyl]phenyl]thiourea has a molecular weight of 345.49 g/mol, XLogP of 1.56, 8 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(5-hydroxy-5-methylhexyl)sulfamoyl]phenyl]thiourea is sourced from PubChem (CID 142932247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).