1-cyclohexyl-3-[(E)-[3-(4-fluorobenzoyl)-2-methylindolizin-1-yl]methylideneamino]thiourea

C24H25FN4OS — CID 6903729

IUPAC1-cyclohexyl-3-[(E)-[3-(4-fluorobenzoyl)-2-methylindolizin-1-yl]methylideneamino]thiourea
SMILESCc1c(/C=N/NC(=S)NC2CCCCC2)c2ccccn2c1C(=O)c1ccc(F)cc1
InChIInChI=1S/C24H25FN4OS/c1-16-20(15-26-28-24(31)27-19-7-3-2-4-8-19)21-9-5-6-14-29(21)22(16)23(30)17-10-12-18(25)13-11-17/h5-6,9-15,19H,2-4,7-8H2,1H3,(H2,27,28,31)/b26-15+
InChIKeyXIEROJWDOVGGFB-CVKSISIWSA-N
MW436.56 g/mol
LogP4.75
Rot. Bonds5

About 1-cyclohexyl-3-[(E)-[3-(4-fluorobenzoyl)-2-methylindolizin-1-yl]methylideneamino]thiourea

1-cyclohexyl-3-[(E)-[3-(4-fluorobenzoyl)-2-methylindolizin-1-yl]methylideneamino]thiourea (PubChem CID 6903729) has the molecular formula C24H25FN4OS and a molecular weight of 436.56 g/mol. Its IUPAC name is 1-cyclohexyl-3-[(E)-[3-(4-fluorobenzoyl)-2-methylindolizin-1-yl]methylideneamino]thiourea.

Molecular Properties

Compound Name1-cyclohexyl-3-[(E)-[3-(4-fluorobenzoyl)-2-methylindolizin-1-yl]methylideneamino]thiourea
PubChem CID6903729
Molecular FormulaC24H25FN4OS
Molecular Weight436.56 g/mol
Exact Mass436.17
IUPAC Name1-cyclohexyl-3-[(E)-[3-(4-fluorobenzoyl)-2-methylindolizin-1-yl]methylideneamino]thiourea
SMILESCc1c(/C=N/NC(=S)NC2CCCCC2)c2ccccn2c1C(=O)c1ccc(F)cc1
InChIInChI=1S/C24H25FN4OS/c1-16-20(15-26-28-24(31)27-19-7-3-2-4-8-19)21-9-5-6-14-29(21)22(16)23(30)17-10-12-18(25)13-11-17/h5-6,9-15,19H,2-4,7-8H2,1H3,(H2,27,28,31)/b26-15+
InChIKeyXIEROJWDOVGGFB-CVKSISIWSA-N
XLogP4.75
TPSA57.90 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.56
LogP ≤ 54.75
H-Bond Donors ≤ 52
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'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

N-[(E)-[3-(4-fluorobenzoyl)-2-methylindolizin-1-yl]methylideneamino]pyridine-3-carboxamide
CID 6905891
(4-fluorophenyl)-[2-methyl-1-[(E)-1,2,4-triazol-4-yliminomethyl]indolizin-3-yl]methanone
CID 6903027
N-[(3-benzoyl-2-methylindolizin-1-yl)methylideneamino]-4-bromobenzamide
CID 2312208
2-cyano-3-[3-(4-fluorobenzoyl)-2-methylindolizin-1-yl]-N-(2-methylcyclohexyl)prop-2-enamide
CID 4292597
N-[[3-(4-fluorobenzoyl)-2-methylindolizin-1-yl]methylideneamino]-4-[(5-methyl-2-propan-2-ylphenoxy)methyl]benzamide
CID 2370159
(4-fluorophenyl)-[2-methyl-1-[[[2-nitro-4-(trifluoromethyl)phenyl]hydrazinylidene]methyl]indolizin-3-yl]methanone
CID 4638945
1-cyclohexyl-3-[(E)-[(4-fluorophenyl)-phenylmethylidene]amino]thiourea
CID 17337965
1-[[5-chloro-1-[(4-fluorophenyl)methyl]-3-methylpyrazol-4-yl]methylideneamino]-3-cyclohexylthiourea
CID 3970905
1-cyclohexyl-3-[(4-methylsulfanylphenyl)methylideneamino]thiourea
CID 5149342
(E)-2-cyano-3-[3-(4-fluorobenzoyl)-2-methylindolizin-1-yl]-N-(3-methoxypropyl)prop-2-enamide
CID 8866321
2-[(E)-(cyclohexylcarbamothioylhydrazinylidene)methyl]-6-methoxybenzoic acid
CID 16748721
1-cyclohexyl-3-[(E)-(2-phenyl-1H-indol-3-yl)methylideneamino]thiourea
CID 135758726

Frequently Asked Questions

What is the IUPAC name of 1-cyclohexyl-3-[(E)-[3-(4-fluorobenzoyl)-2-methylindolizin-1-yl]methylideneamino]thiourea?
The IUPAC name of 1-cyclohexyl-3-[(E)-[3-(4-fluorobenzoyl)-2-methylindolizin-1-yl]methylideneamino]thiourea (CID 6903729) is 1-cyclohexyl-3-[(E)-[3-(4-fluorobenzoyl)-2-methylindolizin-1-yl]methylideneamino]thiourea.
What is the SMILES notation for 1-cyclohexyl-3-[(E)-[3-(4-fluorobenzoyl)-2-methylindolizin-1-yl]methylideneamino]thiourea?
The canonical SMILES for 1-cyclohexyl-3-[(E)-[3-(4-fluorobenzoyl)-2-methylindolizin-1-yl]methylideneamino]thiourea is Cc1c(/C=N/NC(=S)NC2CCCCC2)c2ccccn2c1C(=O)c1ccc(F)cc1.
What is the InChIKey of 1-cyclohexyl-3-[(E)-[3-(4-fluorobenzoyl)-2-methylindolizin-1-yl]methylideneamino]thiourea?
The InChIKey is XIEROJWDOVGGFB-CVKSISIWSA-N. The full InChI is InChI=1S/C24H25FN4OS/c1-16-20(15-26-28-24(31)27-19-7-3-2-4-8-19)21-9-5-6-14-29(21)22(16)23(30)17-10-12-18(25)13-11-17/h5-6,9-15,19H,2-4,7-8H2,1H3,(H2,27,28,31)/b26-15+.
What are the key properties of 1-cyclohexyl-3-[(E)-[3-(4-fluorobenzoyl)-2-methylindolizin-1-yl]methylideneamino]thiourea?
1-cyclohexyl-3-[(E)-[3-(4-fluorobenzoyl)-2-methylindolizin-1-yl]methylideneamino]thiourea has a molecular weight of 436.56 g/mol, XLogP of 4.75, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclohexyl-3-[(E)-[3-(4-fluorobenzoyl)-2-methylindolizin-1-yl]methylideneamino]thiourea is sourced from PubChem (CID 6903729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).