1-[(E)-[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]methylideneamino]-3-(3-methylphenyl)thiourea

C20H19FN4S — CID 46372124

IUPAC1-[(E)-[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]methylideneamino]-3-(3-methylphenyl)thiourea
SMILESCc1cccc(NC(=S)N/N=C/c2cccn2Cc2ccc(F)cc2)c1
InChIInChI=1S/C20H19FN4S/c1-15-4-2-5-18(12-15)23-20(26)24-22-13-19-6-3-11-25(19)14-16-7-9-17(21)10-8-16/h2-13H,14H2,1H3,(H2,23,24,26)/b22-13+
InChIKeyBPWPAZAGAWGBJA-LPYMAVHISA-N
MW366.47 g/mol
LogP4.30
Rot. Bonds5

About 1-[(E)-[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]methylideneamino]-3-(3-methylphenyl)thiourea

1-[(E)-[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]methylideneamino]-3-(3-methylphenyl)thiourea (PubChem CID 46372124) has the molecular formula C20H19FN4S and a molecular weight of 366.47 g/mol. Its IUPAC name is 1-[(E)-[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]methylideneamino]-3-(3-methylphenyl)thiourea.

Molecular Properties

Compound Name1-[(E)-[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]methylideneamino]-3-(3-methylphenyl)thiourea
PubChem CID46372124
Molecular FormulaC20H19FN4S
Molecular Weight366.47 g/mol
Exact Mass366.13
IUPAC Name1-[(E)-[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]methylideneamino]-3-(3-methylphenyl)thiourea
SMILESCc1cccc(NC(=S)N/N=C/c2cccn2Cc2ccc(F)cc2)c1
InChIInChI=1S/C20H19FN4S/c1-15-4-2-5-18(12-15)23-20(26)24-22-13-19-6-3-11-25(19)14-16-7-9-17(21)10-8-16/h2-13H,14H2,1H3,(H2,23,24,26)/b22-13+
InChIKeyBPWPAZAGAWGBJA-LPYMAVHISA-N
XLogP4.30
TPSA41.35 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.47
LogP ≤ 54.30
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-Phenyl-3-(1-pyridin-2-ylethylideneamino)thiourea
CID 3000575
2-Acetylpyridine-(4-phenylthiosemicarbazone)
CID 5479699
1-phenyl-3-[(E)-1-(2-pyridyl)ethylideneamino]thiourea
CID 5369910
1-[(E)-pyridin-2-ylmethylideneamino]-3-[3-(trifluoromethyl)phenyl]thiourea
CID 9584745
1-(2-fluorophenyl)-3-[(E)-1-(2-pyridyl)ethylideneamino]isothiourea
CID 46799632
1-(2-fluorophenyl)-3-[(Z)-1-pyridin-2-ylethylideneamino]thiourea
CID 70686063
1-(2-Fluorophenyl)-3-(1-pyridin-2-ylethylideneamino)thiourea
CID 70696505
N-isopropyl-N-(1-pyridin-2-ylethyl)-N'-[3-(trifluoromethyl)phenyl]thiourea
CID 3543465
N-(3-fluorophenyl)-1-(4-fluorophenyl)-3,4-dihydropyrrolo[1,2-a]pyrazine-2(1H)-carbothioamide
CID 4458829
1-[(E)-(1-methylindol-3-yl)methylideneamino]-3-prop-2-enylthiourea
CID 6863223
1-(m-Tolyl)-3-[1-(2-pyridyl)ethylideneamino]thiourea
CID 5465925
4-Fluorobenzaldehyde N-(3-pyridinyl)thiosemicarbazone
CID 9604011

Frequently Asked Questions

What is the IUPAC name of 1-[(E)-[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]methylideneamino]-3-(3-methylphenyl)thiourea?
The IUPAC name of 1-[(E)-[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]methylideneamino]-3-(3-methylphenyl)thiourea (CID 46372124) is 1-[(E)-[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]methylideneamino]-3-(3-methylphenyl)thiourea.
What is the SMILES notation for 1-[(E)-[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]methylideneamino]-3-(3-methylphenyl)thiourea?
The canonical SMILES for 1-[(E)-[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]methylideneamino]-3-(3-methylphenyl)thiourea is Cc1cccc(NC(=S)N/N=C/c2cccn2Cc2ccc(F)cc2)c1.
What is the InChIKey of 1-[(E)-[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]methylideneamino]-3-(3-methylphenyl)thiourea?
The InChIKey is BPWPAZAGAWGBJA-LPYMAVHISA-N. The full InChI is InChI=1S/C20H19FN4S/c1-15-4-2-5-18(12-15)23-20(26)24-22-13-19-6-3-11-25(19)14-16-7-9-17(21)10-8-16/h2-13H,14H2,1H3,(H2,23,24,26)/b22-13+.
What are the key properties of 1-[(E)-[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]methylideneamino]-3-(3-methylphenyl)thiourea?
1-[(E)-[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]methylideneamino]-3-(3-methylphenyl)thiourea has a molecular weight of 366.47 g/mol, XLogP of 4.30, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]methylideneamino]-3-(3-methylphenyl)thiourea is sourced from PubChem (CID 46372124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).