1-cyclohexyl-3-[1-(10H-phenothiazin-2-yl)ethylideneamino]urea

C21H24N4OS — CID 3636326

IUPAC1-cyclohexyl-3-[1-(10H-phenothiazin-2-yl)ethylideneamino]urea
SMILESCC(=NNC(=O)NC1CCCCC1)c1ccc2c(c1)Nc1ccccc1S2
InChIInChI=1S/C21H24N4OS/c1-14(24-25-21(26)22-16-7-3-2-4-8-16)15-11-12-20-18(13-15)23-17-9-5-6-10-19(17)27-20/h5-6,9-13,16,23H,2-4,7-8H2,1H3,(H2,22,25,26)
InChIKeyLFRNKWGQNBJJSX-UHFFFAOYSA-N
MW380.52 g/mol
LogP5.25
Rot. Bonds3

About 1-cyclohexyl-3-[1-(10H-phenothiazin-2-yl)ethylideneamino]urea

1-cyclohexyl-3-[1-(10H-phenothiazin-2-yl)ethylideneamino]urea (PubChem CID 3636326) has the molecular formula C21H24N4OS and a molecular weight of 380.52 g/mol. Its IUPAC name is 1-cyclohexyl-3-[1-(10H-phenothiazin-2-yl)ethylideneamino]urea.

Molecular Properties

Compound Name1-cyclohexyl-3-[1-(10H-phenothiazin-2-yl)ethylideneamino]urea
PubChem CID3636326
Molecular FormulaC21H24N4OS
Molecular Weight380.52 g/mol
Exact Mass380.17
IUPAC Name1-cyclohexyl-3-[1-(10H-phenothiazin-2-yl)ethylideneamino]urea
SMILESCC(=NNC(=O)NC1CCCCC1)c1ccc2c(c1)Nc1ccccc1S2
InChIInChI=1S/C21H24N4OS/c1-14(24-25-21(26)22-16-7-3-2-4-8-16)15-11-12-20-18(13-15)23-17-9-5-6-10-19(17)27-20/h5-6,9-13,16,23H,2-4,7-8H2,1H3,(H2,22,25,26)
InChIKeyLFRNKWGQNBJJSX-UHFFFAOYSA-N
XLogP5.25
TPSA65.52 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500380.52
LogP ≤ 55.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_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-cyclohexyl-3-[1-(10H-phenothiazin-2-yl)ethylideneamino]urea?
The IUPAC name of 1-cyclohexyl-3-[1-(10H-phenothiazin-2-yl)ethylideneamino]urea (CID 3636326) is 1-cyclohexyl-3-[1-(10H-phenothiazin-2-yl)ethylideneamino]urea.
What is the SMILES notation for 1-cyclohexyl-3-[1-(10H-phenothiazin-2-yl)ethylideneamino]urea?
The canonical SMILES for 1-cyclohexyl-3-[1-(10H-phenothiazin-2-yl)ethylideneamino]urea is CC(=NNC(=O)NC1CCCCC1)c1ccc2c(c1)Nc1ccccc1S2.
What is the InChIKey of 1-cyclohexyl-3-[1-(10H-phenothiazin-2-yl)ethylideneamino]urea?
The InChIKey is LFRNKWGQNBJJSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N4OS/c1-14(24-25-21(26)22-16-7-3-2-4-8-16)15-11-12-20-18(13-15)23-17-9-5-6-10-19(17)27-20/h5-6,9-13,16,23H,2-4,7-8H2,1H3,(H2,22,25,26).
What are the key properties of 1-cyclohexyl-3-[1-(10H-phenothiazin-2-yl)ethylideneamino]urea?
1-cyclohexyl-3-[1-(10H-phenothiazin-2-yl)ethylideneamino]urea has a molecular weight of 380.52 g/mol, XLogP of 5.25, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclohexyl-3-[1-(10H-phenothiazin-2-yl)ethylideneamino]urea is sourced from PubChem (CID 3636326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).