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

C20H19FN4OS — CID 46372103

IUPAC1-[(E)-[1-[(2-fluorophenyl)methyl]pyrrol-2-yl]methylideneamino]-3-(2-methoxyphenyl)thiourea
SMILESCOc1ccccc1NC(=S)N/N=C/c1cccn1Cc1ccccc1F
InChIInChI=1S/C20H19FN4OS/c1-26-19-11-5-4-10-18(19)23-20(27)24-22-13-16-8-6-12-25(16)14-15-7-2-3-9-17(15)21/h2-13H,14H2,1H3,(H2,23,24,27)/b22-13+
InChIKeyIZEIULRGHVRLKU-LPYMAVHISA-N
MW382.46 g/mol
LogP4.00
Rot. Bonds6

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

1-[(E)-[1-[(2-fluorophenyl)methyl]pyrrol-2-yl]methylideneamino]-3-(2-methoxyphenyl)thiourea (PubChem CID 46372103) has the molecular formula C20H19FN4OS and a molecular weight of 382.46 g/mol. Its IUPAC name is 1-[(E)-[1-[(2-fluorophenyl)methyl]pyrrol-2-yl]methylideneamino]-3-(2-methoxyphenyl)thiourea.

Molecular Properties

Compound Name1-[(E)-[1-[(2-fluorophenyl)methyl]pyrrol-2-yl]methylideneamino]-3-(2-methoxyphenyl)thiourea
PubChem CID46372103
Molecular FormulaC20H19FN4OS
Molecular Weight382.46 g/mol
Exact Mass382.13
IUPAC Name1-[(E)-[1-[(2-fluorophenyl)methyl]pyrrol-2-yl]methylideneamino]-3-(2-methoxyphenyl)thiourea
SMILESCOc1ccccc1NC(=S)N/N=C/c1cccn1Cc1ccccc1F
InChIInChI=1S/C20H19FN4OS/c1-26-19-11-5-4-10-18(19)23-20(27)24-22-13-16-8-6-12-25(16)14-15-7-2-3-9-17(15)21/h2-13H,14H2,1H3,(H2,23,24,27)/b22-13+
InChIKeyIZEIULRGHVRLKU-LPYMAVHISA-N
XLogP4.00
TPSA50.58 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.46
LogP ≤ 54.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-(2,3-dimethylphenyl)-3-[(E)-[1-[(2-fluorophenyl)methyl]pyrrol-2-yl]methylideneamino]thiourea
CID 46372105
1-(2-ethylphenyl)-3-[(Z)-[1-[(2-methylphenyl)methyl]pyrrol-2-yl]methylideneamino]thiourea
CID 6003463
1-[(2,6-difluorophenyl)methylideneamino]-3-(2-methoxyphenyl)thiourea
CID 3942663
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-(2-methoxyphenyl)-3-[(2-methoxyphenyl)methylideneamino]thiourea
CID 2404947
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-methoxyphenyl)-3-[(E)-naphthalen-1-ylmethylideneamino]thiourea
CID 57398965

Frequently Asked Questions

What is the IUPAC name of 1-[(E)-[1-[(2-fluorophenyl)methyl]pyrrol-2-yl]methylideneamino]-3-(2-methoxyphenyl)thiourea?
The IUPAC name of 1-[(E)-[1-[(2-fluorophenyl)methyl]pyrrol-2-yl]methylideneamino]-3-(2-methoxyphenyl)thiourea (CID 46372103) is 1-[(E)-[1-[(2-fluorophenyl)methyl]pyrrol-2-yl]methylideneamino]-3-(2-methoxyphenyl)thiourea.
What is the SMILES notation for 1-[(E)-[1-[(2-fluorophenyl)methyl]pyrrol-2-yl]methylideneamino]-3-(2-methoxyphenyl)thiourea?
The canonical SMILES for 1-[(E)-[1-[(2-fluorophenyl)methyl]pyrrol-2-yl]methylideneamino]-3-(2-methoxyphenyl)thiourea is COc1ccccc1NC(=S)N/N=C/c1cccn1Cc1ccccc1F.
What is the InChIKey of 1-[(E)-[1-[(2-fluorophenyl)methyl]pyrrol-2-yl]methylideneamino]-3-(2-methoxyphenyl)thiourea?
The InChIKey is IZEIULRGHVRLKU-LPYMAVHISA-N. The full InChI is InChI=1S/C20H19FN4OS/c1-26-19-11-5-4-10-18(19)23-20(27)24-22-13-16-8-6-12-25(16)14-15-7-2-3-9-17(15)21/h2-13H,14H2,1H3,(H2,23,24,27)/b22-13+.
What are the key properties of 1-[(E)-[1-[(2-fluorophenyl)methyl]pyrrol-2-yl]methylideneamino]-3-(2-methoxyphenyl)thiourea?
1-[(E)-[1-[(2-fluorophenyl)methyl]pyrrol-2-yl]methylideneamino]-3-(2-methoxyphenyl)thiourea has a molecular weight of 382.46 g/mol, XLogP of 4.00, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-[1-[(2-fluorophenyl)methyl]pyrrol-2-yl]methylideneamino]-3-(2-methoxyphenyl)thiourea is sourced from PubChem (CID 46372103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).