1,1-dicyclohexyl-3-[4-(N-hydroxy-C-methylsulfonylcarbonimidoyl)-1,3-thiazol-2-yl]urea

C18H28N4O4S2 — CID 86611181

IUPAC1,1-dicyclohexyl-3-[4-(N-hydroxy-C-methylsulfonylcarbonimidoyl)-1,3-thiazol-2-yl]urea
SMILESCS(=O)(=O)C(=NO)c1csc(NC(=O)N(C2CCCCC2)C2CCCCC2)n1
InChIInChI=1S/C18H28N4O4S2/c1-28(25,26)16(21-24)15-12-27-17(19-15)20-18(23)22(13-8-4-2-5-9-13)14-10-6-3-7-11-14/h12-14,24H,2-11H2,1H3,(H,19,20,23)
InChIKeyJXKFWKJGXOXTSS-UHFFFAOYSA-N
MW428.58 g/mol
LogP3.82
Rot. Bonds4

About 1,1-dicyclohexyl-3-[4-(N-hydroxy-C-methylsulfonylcarbonimidoyl)-1,3-thiazol-2-yl]urea

1,1-dicyclohexyl-3-[4-(N-hydroxy-C-methylsulfonylcarbonimidoyl)-1,3-thiazol-2-yl]urea (PubChem CID 86611181) has the molecular formula C18H28N4O4S2 and a molecular weight of 428.58 g/mol. Its IUPAC name is 1,1-dicyclohexyl-3-[4-(N-hydroxy-C-methylsulfonylcarbonimidoyl)-1,3-thiazol-2-yl]urea.

Molecular Properties

Compound Name1,1-dicyclohexyl-3-[4-(N-hydroxy-C-methylsulfonylcarbonimidoyl)-1,3-thiazol-2-yl]urea
PubChem CID86611181
Molecular FormulaC18H28N4O4S2
Molecular Weight428.58 g/mol
Exact Mass428.16
IUPAC Name1,1-dicyclohexyl-3-[4-(N-hydroxy-C-methylsulfonylcarbonimidoyl)-1,3-thiazol-2-yl]urea
SMILESCS(=O)(=O)C(=NO)c1csc(NC(=O)N(C2CCCCC2)C2CCCCC2)n1
InChIInChI=1S/C18H28N4O4S2/c1-28(25,26)16(21-24)15-12-27-17(19-15)20-18(23)22(13-8-4-2-5-9-13)14-10-6-3-7-11-14/h12-14,24H,2-11H2,1H3,(H,19,20,23)
InChIKeyJXKFWKJGXOXTSS-UHFFFAOYSA-N
XLogP3.82
TPSA111.96 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.58
LogP ≤ 53.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,1-dicyclohexyl-3-[4-(N-hydroxy-C-methylsulfonylcarbonimidoyl)-1,3-thiazol-2-yl]urea?
The IUPAC name of 1,1-dicyclohexyl-3-[4-(N-hydroxy-C-methylsulfonylcarbonimidoyl)-1,3-thiazol-2-yl]urea (CID 86611181) is 1,1-dicyclohexyl-3-[4-(N-hydroxy-C-methylsulfonylcarbonimidoyl)-1,3-thiazol-2-yl]urea.
What is the SMILES notation for 1,1-dicyclohexyl-3-[4-(N-hydroxy-C-methylsulfonylcarbonimidoyl)-1,3-thiazol-2-yl]urea?
The canonical SMILES for 1,1-dicyclohexyl-3-[4-(N-hydroxy-C-methylsulfonylcarbonimidoyl)-1,3-thiazol-2-yl]urea is CS(=O)(=O)C(=NO)c1csc(NC(=O)N(C2CCCCC2)C2CCCCC2)n1.
What is the InChIKey of 1,1-dicyclohexyl-3-[4-(N-hydroxy-C-methylsulfonylcarbonimidoyl)-1,3-thiazol-2-yl]urea?
The InChIKey is JXKFWKJGXOXTSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N4O4S2/c1-28(25,26)16(21-24)15-12-27-17(19-15)20-18(23)22(13-8-4-2-5-9-13)14-10-6-3-7-11-14/h12-14,24H,2-11H2,1H3,(H,19,20,23).
What are the key properties of 1,1-dicyclohexyl-3-[4-(N-hydroxy-C-methylsulfonylcarbonimidoyl)-1,3-thiazol-2-yl]urea?
1,1-dicyclohexyl-3-[4-(N-hydroxy-C-methylsulfonylcarbonimidoyl)-1,3-thiazol-2-yl]urea has a molecular weight of 428.58 g/mol, XLogP of 3.82, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-dicyclohexyl-3-[4-(N-hydroxy-C-methylsulfonylcarbonimidoyl)-1,3-thiazol-2-yl]urea is sourced from PubChem (CID 86611181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).