(3E)-1-cyclohexyl-3-[(4-hydroxy-2-oxo-1H-quinolin-3-yl)methylidene]thiourea

C17H19N3O2S — CID 135409079

IUPAC(3E)-1-cyclohexyl-3-[(4-hydroxy-2-oxo-1H-quinolin-3-yl)methylidene]thiourea
SMILESO=c1[nH]c2ccccc2c(O)c1/C=N/C(=S)NC1CCCCC1
InChIInChI=1S/C17H19N3O2S/c21-15-12-8-4-5-9-14(12)20-16(22)13(15)10-18-17(23)19-11-6-2-1-3-7-11/h4-5,8-11H,1-3,6-7H2,(H,19,23)(H2,20,21,22)/b18-10+
InChIKeyHJKCZAMCJBOXIR-VCHYOVAHSA-N
MW329.43 g/mol
LogP2.86
Rot. Bonds2

About (3E)-1-cyclohexyl-3-[(4-hydroxy-2-oxo-1H-quinolin-3-yl)methylidene]thiourea

(3E)-1-cyclohexyl-3-[(4-hydroxy-2-oxo-1H-quinolin-3-yl)methylidene]thiourea (PubChem CID 135409079) has the molecular formula C17H19N3O2S and a molecular weight of 329.43 g/mol. Its IUPAC name is (3E)-1-cyclohexyl-3-[(4-hydroxy-2-oxo-1H-quinolin-3-yl)methylidene]thiourea.

Molecular Properties

Compound Name(3E)-1-cyclohexyl-3-[(4-hydroxy-2-oxo-1H-quinolin-3-yl)methylidene]thiourea
PubChem CID135409079
Molecular FormulaC17H19N3O2S
Molecular Weight329.43 g/mol
Exact Mass329.12
IUPAC Name(3E)-1-cyclohexyl-3-[(4-hydroxy-2-oxo-1H-quinolin-3-yl)methylidene]thiourea
SMILESO=c1[nH]c2ccccc2c(O)c1/C=N/C(=S)NC1CCCCC1
InChIInChI=1S/C17H19N3O2S/c21-15-12-8-4-5-9-14(12)20-16(22)13(15)10-18-17(23)19-11-6-2-1-3-7-11/h4-5,8-11H,1-3,6-7H2,(H,19,23)(H2,20,21,22)/b18-10+
InChIKeyHJKCZAMCJBOXIR-VCHYOVAHSA-N
XLogP2.86
TPSA77.48 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.43
LogP ≤ 52.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

(1E)-1-[(4-hydroxy-2-oxo-1H-quinolin-3-yl)methylidene]-3-(4-sulfamoylphenyl)thiourea
CID 135409072
N-cyclohexyl-2-(4-hydroxy-2-oxo-1H-quinolin-3-yl)acetamide
CID 54678206
1-cyclohexyl-3-[(E)-(2-phenyl-1H-indol-3-yl)methylideneamino]thiourea
CID 135758726
3-(cyclooctyliminomethyl)-1H-indol-2-ol
CID 2256129
4-(cyclooctyliminomethyl)-3-hydroxy-2H-isoquinolin-1-one
CID 135925889
N-cyclohexyl-2-oxo-1H-quinoline-3-carboxamide
CID 11011060
N-cyclopentyl-2-oxo-1H-quinazoline-4-carboxamide
CID 110702489
(4-hydroxy-2-oxo-1H-quinolin-3-yl)carbamodithioic acid
CID 175845399
[(2R)-1-(cyclopentylamino)-1-oxopropan-2-yl] 4-oxo-1H-quinoline-2-carboxylate
CID 7504524
4-hydroxy-3-[(Z)-2-nitroprop-1-enyl]-1H-quinolin-2-one
CID 110273112
N-cyclohexyl-3-nitro-1H-indole-2-carboxamide
CID 10541273
ethane;4-hydroxy-3-methyl-1H-quinolin-2-one
CID 142092755

Frequently Asked Questions

What is the IUPAC name of (3E)-1-cyclohexyl-3-[(4-hydroxy-2-oxo-1H-quinolin-3-yl)methylidene]thiourea?
The IUPAC name of (3E)-1-cyclohexyl-3-[(4-hydroxy-2-oxo-1H-quinolin-3-yl)methylidene]thiourea (CID 135409079) is (3E)-1-cyclohexyl-3-[(4-hydroxy-2-oxo-1H-quinolin-3-yl)methylidene]thiourea.
What is the SMILES notation for (3E)-1-cyclohexyl-3-[(4-hydroxy-2-oxo-1H-quinolin-3-yl)methylidene]thiourea?
The canonical SMILES for (3E)-1-cyclohexyl-3-[(4-hydroxy-2-oxo-1H-quinolin-3-yl)methylidene]thiourea is O=c1[nH]c2ccccc2c(O)c1/C=N/C(=S)NC1CCCCC1.
What is the InChIKey of (3E)-1-cyclohexyl-3-[(4-hydroxy-2-oxo-1H-quinolin-3-yl)methylidene]thiourea?
The InChIKey is HJKCZAMCJBOXIR-VCHYOVAHSA-N. The full InChI is InChI=1S/C17H19N3O2S/c21-15-12-8-4-5-9-14(12)20-16(22)13(15)10-18-17(23)19-11-6-2-1-3-7-11/h4-5,8-11H,1-3,6-7H2,(H,19,23)(H2,20,21,22)/b18-10+.
What are the key properties of (3E)-1-cyclohexyl-3-[(4-hydroxy-2-oxo-1H-quinolin-3-yl)methylidene]thiourea?
(3E)-1-cyclohexyl-3-[(4-hydroxy-2-oxo-1H-quinolin-3-yl)methylidene]thiourea has a molecular weight of 329.43 g/mol, XLogP of 2.86, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-1-cyclohexyl-3-[(4-hydroxy-2-oxo-1H-quinolin-3-yl)methylidene]thiourea is sourced from PubChem (CID 135409079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).