1-(2-fluorophenyl)-3-[(E)-[1-[(2-fluorophenyl)methyl]pyrrol-2-yl]methylideneamino]thiourea

C19H16F2N4S — CID 46372096

IUPAC1-(2-fluorophenyl)-3-[(E)-[1-[(2-fluorophenyl)methyl]pyrrol-2-yl]methylideneamino]thiourea
SMILESFc1ccccc1Cn1cccc1/C=N/NC(=S)Nc1ccccc1F
InChIInChI=1S/C19H16F2N4S/c20-16-8-2-1-6-14(16)13-25-11-5-7-15(25)12-22-24-19(26)23-18-10-4-3-9-17(18)21/h1-12H,13H2,(H2,23,24,26)/b22-12+
InChIKeySNTJFMQJLYJYGH-WSDLNYQXSA-N
MW370.43 g/mol
LogP4.14
Rot. Bonds5

About 1-(2-fluorophenyl)-3-[(E)-[1-[(2-fluorophenyl)methyl]pyrrol-2-yl]methylideneamino]thiourea

1-(2-fluorophenyl)-3-[(E)-[1-[(2-fluorophenyl)methyl]pyrrol-2-yl]methylideneamino]thiourea (PubChem CID 46372096) has the molecular formula C19H16F2N4S and a molecular weight of 370.43 g/mol. Its IUPAC name is 1-(2-fluorophenyl)-3-[(E)-[1-[(2-fluorophenyl)methyl]pyrrol-2-yl]methylideneamino]thiourea.

Molecular Properties

Compound Name1-(2-fluorophenyl)-3-[(E)-[1-[(2-fluorophenyl)methyl]pyrrol-2-yl]methylideneamino]thiourea
PubChem CID46372096
Molecular FormulaC19H16F2N4S
Molecular Weight370.43 g/mol
Exact Mass370.11
IUPAC Name1-(2-fluorophenyl)-3-[(E)-[1-[(2-fluorophenyl)methyl]pyrrol-2-yl]methylideneamino]thiourea
SMILESFc1ccccc1Cn1cccc1/C=N/NC(=S)Nc1ccccc1F
InChIInChI=1S/C19H16F2N4S/c20-16-8-2-1-6-14(16)13-25-11-5-7-15(25)12-22-24-19(26)23-18-10-4-3-9-17(18)21/h1-12H,13H2,(H2,23,24,26)/b22-12+
InChIKeySNTJFMQJLYJYGH-WSDLNYQXSA-N
XLogP4.14
TPSA41.35 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.43
LogP ≤ 54.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_pyrrol(64)', 'substructure': 'N/A'}, {'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

1-(2,3-dimethylphenyl)-3-[(E)-[1-[(2-fluorophenyl)methyl]pyrrol-2-yl]methylideneamino]thiourea
CID 46372105
1-[(E)-[1-[(2-fluorophenyl)methyl]pyrrol-2-yl]methylideneamino]-3-(2-methoxyphenyl)thiourea
CID 46372103
1-(2-ethylphenyl)-3-[(Z)-[1-[(2-methylphenyl)methyl]pyrrol-2-yl]methylideneamino]thiourea
CID 6003463
1-[(E)-[1-[(4-chlorophenyl)methyl]pyrrol-2-yl]methylideneamino]-3-(2-methylphenyl)thiourea
CID 46372066
1-(2,6-dimethylphenyl)-3-[(E)-[1-[(2-methylphenyl)methyl]pyrrol-2-yl]methylideneamino]thiourea
CID 46372204
1-(2,6-dimethylphenyl)-3-[(Z)-[1-[(2-methylphenyl)methyl]pyrrol-2-yl]methylideneamino]thiourea
CID 6004366
1-[(E)-[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methylideneamino]-3-(2,5-dimethylphenyl)thiourea
CID 46372139
1-[[1-[(2-chloro-4-fluorophenyl)methyl]pyrrol-2-yl]methylideneamino]-3-(2,5-dimethylphenyl)thiourea
CID 4073720
1-[(Z)-[1-[(2-chloro-4-fluorophenyl)methyl]pyrrol-2-yl]methylideneamino]-3-(2,4-dimethylphenyl)thiourea
CID 6003460
N-[(E)-[1-[(2-fluorophenyl)methyl]pyrrol-2-yl]methylideneamino]-2,4-dihydroxybenzamide
CID 169088186
1-[[1-[(2-chloro-4-fluorophenyl)methyl]pyrrol-2-yl]methylideneamino]-3-(2,6-diethylphenyl)thiourea
CID 4073721
1-(2,3-dimethylphenyl)-3-[(E)-[1-[(3-methylphenyl)methyl]pyrrol-2-yl]methylideneamino]thiourea
CID 46372186

Frequently Asked Questions

What is the IUPAC name of 1-(2-fluorophenyl)-3-[(E)-[1-[(2-fluorophenyl)methyl]pyrrol-2-yl]methylideneamino]thiourea?
The IUPAC name of 1-(2-fluorophenyl)-3-[(E)-[1-[(2-fluorophenyl)methyl]pyrrol-2-yl]methylideneamino]thiourea (CID 46372096) is 1-(2-fluorophenyl)-3-[(E)-[1-[(2-fluorophenyl)methyl]pyrrol-2-yl]methylideneamino]thiourea.
What is the SMILES notation for 1-(2-fluorophenyl)-3-[(E)-[1-[(2-fluorophenyl)methyl]pyrrol-2-yl]methylideneamino]thiourea?
The canonical SMILES for 1-(2-fluorophenyl)-3-[(E)-[1-[(2-fluorophenyl)methyl]pyrrol-2-yl]methylideneamino]thiourea is Fc1ccccc1Cn1cccc1/C=N/NC(=S)Nc1ccccc1F.
What is the InChIKey of 1-(2-fluorophenyl)-3-[(E)-[1-[(2-fluorophenyl)methyl]pyrrol-2-yl]methylideneamino]thiourea?
The InChIKey is SNTJFMQJLYJYGH-WSDLNYQXSA-N. The full InChI is InChI=1S/C19H16F2N4S/c20-16-8-2-1-6-14(16)13-25-11-5-7-15(25)12-22-24-19(26)23-18-10-4-3-9-17(18)21/h1-12H,13H2,(H2,23,24,26)/b22-12+.
What are the key properties of 1-(2-fluorophenyl)-3-[(E)-[1-[(2-fluorophenyl)methyl]pyrrol-2-yl]methylideneamino]thiourea?
1-(2-fluorophenyl)-3-[(E)-[1-[(2-fluorophenyl)methyl]pyrrol-2-yl]methylideneamino]thiourea has a molecular weight of 370.43 g/mol, XLogP of 4.14, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-fluorophenyl)-3-[(E)-[1-[(2-fluorophenyl)methyl]pyrrol-2-yl]methylideneamino]thiourea is sourced from PubChem (CID 46372096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).