2-[[cyclohexyl-(4-methylcyclohexyl)carbamoyl]amino]-1,3-thiazole-5-sulfonic acid

C17H27N3O4S2 — CID 87416992

IUPAC2-[[cyclohexyl-(4-methylcyclohexyl)carbamoyl]amino]-1,3-thiazole-5-sulfonic acid
SMILESCC1CCC(N(C(=O)Nc2ncc(S(=O)(=O)O)s2)C2CCCCC2)CC1
InChIInChI=1S/C17H27N3O4S2/c1-12-7-9-14(10-8-12)20(13-5-3-2-4-6-13)17(21)19-16-18-11-15(25-16)26(22,23)24/h11-14H,2-10H2,1H3,(H,18,19,21)(H,22,23,24)
InChIKeyVBDFOTUBHPUXHS-UHFFFAOYSA-N
MW401.55 g/mol
LogP4.14
Rot. Bonds4

About 2-[[cyclohexyl-(4-methylcyclohexyl)carbamoyl]amino]-1,3-thiazole-5-sulfonic acid

2-[[cyclohexyl-(4-methylcyclohexyl)carbamoyl]amino]-1,3-thiazole-5-sulfonic acid (PubChem CID 87416992) has the molecular formula C17H27N3O4S2 and a molecular weight of 401.55 g/mol. Its IUPAC name is 2-[[cyclohexyl-(4-methylcyclohexyl)carbamoyl]amino]-1,3-thiazole-5-sulfonic acid.

Molecular Properties

Compound Name2-[[cyclohexyl-(4-methylcyclohexyl)carbamoyl]amino]-1,3-thiazole-5-sulfonic acid
PubChem CID87416992
Molecular FormulaC17H27N3O4S2
Molecular Weight401.55 g/mol
Exact Mass401.14
IUPAC Name2-[[cyclohexyl-(4-methylcyclohexyl)carbamoyl]amino]-1,3-thiazole-5-sulfonic acid
SMILESCC1CCC(N(C(=O)Nc2ncc(S(=O)(=O)O)s2)C2CCCCC2)CC1
InChIInChI=1S/C17H27N3O4S2/c1-12-7-9-14(10-8-12)20(13-5-3-2-4-6-13)17(21)19-16-18-11-15(25-16)26(22,23)24/h11-14H,2-10H2,1H3,(H,18,19,21)(H,22,23,24)
InChIKeyVBDFOTUBHPUXHS-UHFFFAOYSA-N
XLogP4.14
TPSA99.60 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.55
LogP ≤ 54.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze 2-[[cyclohexyl-(4-methylcyclohexyl)carbamoyl]amino]-1,3-thiazole-5-sulfonic acid with MolForge

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Related Compounds

1-cyclopentyl-1-(4-methylcyclohexyl)-3-(5-sulfanyl-1,3-thiazol-2-yl)urea
CID 141119422
3-(5-bromo-1,3-thiazol-2-yl)-1,1-dicyclohexylurea
CID 11176632
4-[cyclohexyl-[(5-methyl-1,3-thiazol-2-yl)carbamoyl]amino]cyclohexane-1-carboxylic acid
CID 87412592
methyl N-[2-[[2-[[cyclohexyl-(4-methylcyclohexyl)carbamoyl]amino]-1,3-thiazol-5-yl]sulfanyl]ethyl]carbamate
CID 87185916
CID 87412605
CID 87412605
methyl N-[2-[[2-[[cyclohexyl-(4-methylcyclohexyl)carbamoyl]amino]-1,3-thiazol-5-yl]sulfanyl]ethyl]carbamate;hydrochloride
CID 173026501
1-cyclohexyl-1-(1-methylcyclohexyl)-3-[5-(methylsulfamoyl)-1,3-thiazol-2-yl]urea
CID 87418666
1,1-dicyclohexyl-3-(5-pentylsulfanyl-1,3-thiazol-2-yl)urea
CID 87192872
ethyl 3-[[2-[[cyclobutyl-(4-methylcyclohexyl)carbamoyl]amino]-1,3-thiazol-5-yl]sulfanyl]propanoate
CID 87186052
3-(5-chloro-1,3-thiazol-2-yl)-1-cyclopentyl-1-(thian-4-yl)urea
CID 11772353
2-acetamido-1,3-thiazole-5-sulfonic acid;hydrochloride
CID 174821930
tert-butyl 4-[2-(dicyclohexylcarbamoylamino)-1,3-thiazol-5-yl]butanoate
CID 58183155

Frequently Asked Questions

What is the IUPAC name of 2-[[cyclohexyl-(4-methylcyclohexyl)carbamoyl]amino]-1,3-thiazole-5-sulfonic acid?
The IUPAC name of 2-[[cyclohexyl-(4-methylcyclohexyl)carbamoyl]amino]-1,3-thiazole-5-sulfonic acid (CID 87416992) is 2-[[cyclohexyl-(4-methylcyclohexyl)carbamoyl]amino]-1,3-thiazole-5-sulfonic acid.
What is the SMILES notation for 2-[[cyclohexyl-(4-methylcyclohexyl)carbamoyl]amino]-1,3-thiazole-5-sulfonic acid?
The canonical SMILES for 2-[[cyclohexyl-(4-methylcyclohexyl)carbamoyl]amino]-1,3-thiazole-5-sulfonic acid is CC1CCC(N(C(=O)Nc2ncc(S(=O)(=O)O)s2)C2CCCCC2)CC1.
What is the InChIKey of 2-[[cyclohexyl-(4-methylcyclohexyl)carbamoyl]amino]-1,3-thiazole-5-sulfonic acid?
The InChIKey is VBDFOTUBHPUXHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27N3O4S2/c1-12-7-9-14(10-8-12)20(13-5-3-2-4-6-13)17(21)19-16-18-11-15(25-16)26(22,23)24/h11-14H,2-10H2,1H3,(H,18,19,21)(H,22,23,24).
What are the key properties of 2-[[cyclohexyl-(4-methylcyclohexyl)carbamoyl]amino]-1,3-thiazole-5-sulfonic acid?
2-[[cyclohexyl-(4-methylcyclohexyl)carbamoyl]amino]-1,3-thiazole-5-sulfonic acid has a molecular weight of 401.55 g/mol, XLogP of 4.14, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[cyclohexyl-(4-methylcyclohexyl)carbamoyl]amino]-1,3-thiazole-5-sulfonic acid is sourced from PubChem (CID 87416992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).