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

C21H21FN4S — CID 46372105

IUPAC1-(2,3-dimethylphenyl)-3-[(E)-[1-[(2-fluorophenyl)methyl]pyrrol-2-yl]methylideneamino]thiourea
SMILESCc1cccc(NC(=S)N/N=C/c2cccn2Cc2ccccc2F)c1C
InChIInChI=1S/C21H21FN4S/c1-15-7-5-11-20(16(15)2)24-21(27)25-23-13-18-9-6-12-26(18)14-17-8-3-4-10-19(17)22/h3-13H,14H2,1-2H3,(H2,24,25,27)/b23-13+
InChIKeyZFOCOVMSMVKZRD-YDZHTSKRSA-N
MW380.49 g/mol
LogP4.61
Rot. Bonds5

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

1-(2,3-dimethylphenyl)-3-[(E)-[1-[(2-fluorophenyl)methyl]pyrrol-2-yl]methylideneamino]thiourea (PubChem CID 46372105) has the molecular formula C21H21FN4S and a molecular weight of 380.49 g/mol. Its IUPAC name is 1-(2,3-dimethylphenyl)-3-[(E)-[1-[(2-fluorophenyl)methyl]pyrrol-2-yl]methylideneamino]thiourea.

Molecular Properties

Compound Name1-(2,3-dimethylphenyl)-3-[(E)-[1-[(2-fluorophenyl)methyl]pyrrol-2-yl]methylideneamino]thiourea
PubChem CID46372105
Molecular FormulaC21H21FN4S
Molecular Weight380.49 g/mol
Exact Mass380.15
IUPAC Name1-(2,3-dimethylphenyl)-3-[(E)-[1-[(2-fluorophenyl)methyl]pyrrol-2-yl]methylideneamino]thiourea
SMILESCc1cccc(NC(=S)N/N=C/c2cccn2Cc2ccccc2F)c1C
InChIInChI=1S/C21H21FN4S/c1-15-7-5-11-20(16(15)2)24-21(27)25-23-13-18-9-6-12-26(18)14-17-8-3-4-10-19(17)22/h3-13H,14H2,1-2H3,(H2,24,25,27)/b23-13+
InChIKeyZFOCOVMSMVKZRD-YDZHTSKRSA-N
XLogP4.61
TPSA41.35 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.49
LogP ≤ 54.61
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-fluorophenyl)-3-[(E)-[1-[(2-fluorophenyl)methyl]pyrrol-2-yl]methylideneamino]thiourea
CID 46372096
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-(2,3-dimethylphenyl)-3-[(E)-[1-[(3-methylphenyl)methyl]pyrrol-2-yl]methylideneamino]thiourea
CID 46372186
1-[(E)-[1-[(3-chlorophenyl)methyl]pyrrol-2-yl]methylideneamino]-3-(2,3-dimethylphenyl)thiourea
CID 46372155
1-(2,6-dimethylphenyl)-3-[(Z)-[1-[(2-methylphenyl)methyl]pyrrol-2-yl]methylideneamino]thiourea
CID 6004366
1-(2,6-dimethylphenyl)-3-[(E)-[1-[(2-methylphenyl)methyl]pyrrol-2-yl]methylideneamino]thiourea
CID 46372204
1-[(E)-[1-[(4-chlorophenyl)methyl]pyrrol-2-yl]methylideneamino]-3-(2-methylphenyl)thiourea
CID 46372066
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
1-(2,5-dimethylphenyl)-3-[[1-[(4-methylphenyl)methyl]pyrrol-2-yl]methylideneamino]thiourea
CID 3635245

Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dimethylphenyl)-3-[(E)-[1-[(2-fluorophenyl)methyl]pyrrol-2-yl]methylideneamino]thiourea?
The IUPAC name of 1-(2,3-dimethylphenyl)-3-[(E)-[1-[(2-fluorophenyl)methyl]pyrrol-2-yl]methylideneamino]thiourea (CID 46372105) is 1-(2,3-dimethylphenyl)-3-[(E)-[1-[(2-fluorophenyl)methyl]pyrrol-2-yl]methylideneamino]thiourea.
What is the SMILES notation for 1-(2,3-dimethylphenyl)-3-[(E)-[1-[(2-fluorophenyl)methyl]pyrrol-2-yl]methylideneamino]thiourea?
The canonical SMILES for 1-(2,3-dimethylphenyl)-3-[(E)-[1-[(2-fluorophenyl)methyl]pyrrol-2-yl]methylideneamino]thiourea is Cc1cccc(NC(=S)N/N=C/c2cccn2Cc2ccccc2F)c1C.
What is the InChIKey of 1-(2,3-dimethylphenyl)-3-[(E)-[1-[(2-fluorophenyl)methyl]pyrrol-2-yl]methylideneamino]thiourea?
The InChIKey is ZFOCOVMSMVKZRD-YDZHTSKRSA-N. The full InChI is InChI=1S/C21H21FN4S/c1-15-7-5-11-20(16(15)2)24-21(27)25-23-13-18-9-6-12-26(18)14-17-8-3-4-10-19(17)22/h3-13H,14H2,1-2H3,(H2,24,25,27)/b23-13+.
What are the key properties of 1-(2,3-dimethylphenyl)-3-[(E)-[1-[(2-fluorophenyl)methyl]pyrrol-2-yl]methylideneamino]thiourea?
1-(2,3-dimethylphenyl)-3-[(E)-[1-[(2-fluorophenyl)methyl]pyrrol-2-yl]methylideneamino]thiourea has a molecular weight of 380.49 g/mol, XLogP of 4.61, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3-dimethylphenyl)-3-[(E)-[1-[(2-fluorophenyl)methyl]pyrrol-2-yl]methylideneamino]thiourea is sourced from PubChem (CID 46372105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).