1-[3-(tert-butylsulfamoyl)-4-(2-cyclohexyl-1,3-thiazol-5-yl)phenyl]-3-[(3Z,5Z)-6-(methylideneamino)hexa-3,5-dienyl]urea

C27H37N5O3S2 — CID 167083671

About 1-[3-(tert-butylsulfamoyl)-4-(2-cyclohexyl-1,3-thiazol-5-yl)phenyl]-3-[(3Z,5Z)-6-(methylideneamino)hexa-3,5-dienyl]urea

1-[3-(tert-butylsulfamoyl)-4-(2-cyclohexyl-1,3-thiazol-5-yl)phenyl]-3-[(3Z,5Z)-6-(methylideneamino)hexa-3,5-dienyl]urea (PubChem CID 167083671) has the molecular formula C27H37N5O3S2 and a molecular weight of 543.76 g/mol. Its IUPAC name is 1-[3-(tert-butylsulfamoyl)-4-(2-cyclohexyl-1,3-thiazol-5-yl)phenyl]-3-[(3Z,5Z)-6-(methylideneamino)hexa-3,5-dienyl]urea.

Molecular Properties

• Compound Name: 1-[3-(tert-butylsulfamoyl)-4-(2-cyclohexyl-1,3-thiazol-5-yl)phenyl]-3-[(3Z,5Z)-6-(methylideneamino)hexa-3,5-dienyl]urea
• PubChem CID: 167083671
• Molecular Formula: C27H37N5O3S2
• Molecular Weight: 543.76 g/mol
• Exact Mass: 543.23
• IUPAC Name: 1-[3-(tert-butylsulfamoyl)-4-(2-cyclohexyl-1,3-thiazol-5-yl)phenyl]-3-[(3Z,5Z)-6-(methylideneamino)hexa-3,5-dienyl]urea
• SMILES: C=N/C=C\C=C/CCNC(=O)Nc1ccc(-c2cnc(C3CCCCC3)s2)c(S(=O)(=O)NC(C)(C)C)c1
• InChI: InChI=1S/C27H37N5O3S2/c1-27(2,3)32-37(34,35)24-18-21(31-26(33)29-17-11-6-5-10-16-28-4)14-15-22(24)23-19-30-25(36-23)20-12-8-7-9-13-20/h5-6,10,14-16,18-20,32H,4,7-9,11-13,17H2,1-3H3,(H2,29,31,33)/b6-5-,16-10-
• InChIKey: AKADMCQUTKOMTM-PEALFLFQSA-N
• XLogP: 6.22
• TPSA: 112.55 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	543.76
LogP ≤ 5	6.22
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[3-(tert-butylsulfamoyl)-4-(2-cyclohexyl-1,3-thiazol-5-yl)phenyl]-3-[(3Z,5Z)-6-(methylideneamino)hexa-3,5-dienyl]urea?

The IUPAC name of 1-[3-(tert-butylsulfamoyl)-4-(2-cyclohexyl-1,3-thiazol-5-yl)phenyl]-3-[(3Z,5Z)-6-(methylideneamino)hexa-3,5-dienyl]urea (CID 167083671) is 1-[3-(tert-butylsulfamoyl)-4-(2-cyclohexyl-1,3-thiazol-5-yl)phenyl]-3-[(3Z,5Z)-6-(methylideneamino)hexa-3,5-dienyl]urea.

What is the SMILES notation for 1-[3-(tert-butylsulfamoyl)-4-(2-cyclohexyl-1,3-thiazol-5-yl)phenyl]-3-[(3Z,5Z)-6-(methylideneamino)hexa-3,5-dienyl]urea?

The canonical SMILES for 1-[3-(tert-butylsulfamoyl)-4-(2-cyclohexyl-1,3-thiazol-5-yl)phenyl]-3-[(3Z,5Z)-6-(methylideneamino)hexa-3,5-dienyl]urea is C=N/C=C\C=C/CCNC(=O)Nc1ccc(-c2cnc(C3CCCCC3)s2)c(S(=O)(=O)NC(C)(C)C)c1.

What is the InChIKey of 1-[3-(tert-butylsulfamoyl)-4-(2-cyclohexyl-1,3-thiazol-5-yl)phenyl]-3-[(3Z,5Z)-6-(methylideneamino)hexa-3,5-dienyl]urea?

The InChIKey is AKADMCQUTKOMTM-PEALFLFQSA-N. The full InChI is InChI=1S/C27H37N5O3S2/c1-27(2,3)32-37(34,35)24-18-21(31-26(33)29-17-11-6-5-10-16-28-4)14-15-22(24)23-19-30-25(36-23)20-12-8-7-9-13-20/h5-6,10,14-16,18-20,32H,4,7-9,11-13,17H2,1-3H3,(H2,29,31,33)/b6-5-,16-10-.

What are the key properties of 1-[3-(tert-butylsulfamoyl)-4-(2-cyclohexyl-1,3-thiazol-5-yl)phenyl]-3-[(3Z,5Z)-6-(methylideneamino)hexa-3,5-dienyl]urea?

1-[3-(tert-butylsulfamoyl)-4-(2-cyclohexyl-1,3-thiazol-5-yl)phenyl]-3-[(3Z,5Z)-6-(methylideneamino)hexa-3,5-dienyl]urea has a molecular weight of 543.76 g/mol, XLogP of 6.22, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-(tert-butylsulfamoyl)-4-(2-cyclohexyl-1,3-thiazol-5-yl)phenyl]-3-[(3Z,5Z)-6-(methylideneamino)hexa-3,5-dienyl]urea is sourced from PubChem (CID 167083671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).