1-[(E)-(3,4-difluorophenyl)methylideneamino]-3-(4-fluorophenyl)thiourea

C14H10F3N3S — CID 6904122

IUPAC1-[(E)-(3,4-difluorophenyl)methylideneamino]-3-(4-fluorophenyl)thiourea
SMILESFc1ccc(NC(=S)N/N=C/c2ccc(F)c(F)c2)cc1
InChIInChI=1S/C14H10F3N3S/c15-10-2-4-11(5-3-10)19-14(21)20-18-8-9-1-6-12(16)13(17)7-9/h1-8H,(H2,19,20,21)/b18-8+
InChIKeyFNCJFPLQBSHHID-QGMBQPNBSA-N
MW309.32 g/mol
LogP3.42
Rot. Bonds3

About 1-[(E)-(3,4-difluorophenyl)methylideneamino]-3-(4-fluorophenyl)thiourea

1-[(E)-(3,4-difluorophenyl)methylideneamino]-3-(4-fluorophenyl)thiourea (PubChem CID 6904122) has the molecular formula C14H10F3N3S and a molecular weight of 309.32 g/mol. Its IUPAC name is 1-[(E)-(3,4-difluorophenyl)methylideneamino]-3-(4-fluorophenyl)thiourea.

Molecular Properties

Compound Name1-[(E)-(3,4-difluorophenyl)methylideneamino]-3-(4-fluorophenyl)thiourea
PubChem CID6904122
Molecular FormulaC14H10F3N3S
Molecular Weight309.32 g/mol
Exact Mass309.05
IUPAC Name1-[(E)-(3,4-difluorophenyl)methylideneamino]-3-(4-fluorophenyl)thiourea
SMILESFc1ccc(NC(=S)N/N=C/c2ccc(F)c(F)c2)cc1
InChIInChI=1S/C14H10F3N3S/c15-10-2-4-11(5-3-10)19-14(21)20-18-8-9-1-6-12(16)13(17)7-9/h1-8H,(H2,19,20,21)/b18-8+
InChIKeyFNCJFPLQBSHHID-QGMBQPNBSA-N
XLogP3.42
TPSA36.42 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.32
LogP ≤ 53.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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

N1-methyl-2-[4-(dimethylamino)benzylidene]hydrazine-1-carbothioamide
CID 7728946
4-(Dimethylamino)benzaldehyde N-phenylthiosemicarbazone
CID 6862754
5-(3-fluorophenyl)-4-phenyl-4H-1,2,4-triazole-3-thiol
CID 670483
1-Naphthaldehyde N-phenylthiosemicarbazone
CID 7575252
4-Nitrobenzaldehyde N-phenylthiosemicarbazone
CID 6864430
diphenyl-4H-1,2,4-triazole-3-thiol
CID 677540
3-Nitrobenzaldehyde N-(3-methylphenyl)thiosemicarbazone
CID 6875570
1-(4-Fluorobenzyl)-3-(2-fluorophenyl)thiourea
CID 882708
(2E)-N-(2,4-dichlorophenyl)-2-(2-fluorobenzylidene)hydrazinecarbothioamide
CID 6884509
(2E)-N-(2,4-dichlorophenyl)-2-(4-fluorobenzylidene)hydrazinecarbothioamide
CID 6884746
1-(m-Tolyl)-3-(1-phenylpropylideneamino)thiourea
CID 5331621
1-(2-chlorophenyl)-3-[(E)-(3-fluorophenyl)methylideneamino]thiourea
CID 6903351

Frequently Asked Questions

What is the IUPAC name of 1-[(E)-(3,4-difluorophenyl)methylideneamino]-3-(4-fluorophenyl)thiourea?
The IUPAC name of 1-[(E)-(3,4-difluorophenyl)methylideneamino]-3-(4-fluorophenyl)thiourea (CID 6904122) is 1-[(E)-(3,4-difluorophenyl)methylideneamino]-3-(4-fluorophenyl)thiourea.
What is the SMILES notation for 1-[(E)-(3,4-difluorophenyl)methylideneamino]-3-(4-fluorophenyl)thiourea?
The canonical SMILES for 1-[(E)-(3,4-difluorophenyl)methylideneamino]-3-(4-fluorophenyl)thiourea is Fc1ccc(NC(=S)N/N=C/c2ccc(F)c(F)c2)cc1.
What is the InChIKey of 1-[(E)-(3,4-difluorophenyl)methylideneamino]-3-(4-fluorophenyl)thiourea?
The InChIKey is FNCJFPLQBSHHID-QGMBQPNBSA-N. The full InChI is InChI=1S/C14H10F3N3S/c15-10-2-4-11(5-3-10)19-14(21)20-18-8-9-1-6-12(16)13(17)7-9/h1-8H,(H2,19,20,21)/b18-8+.
What are the key properties of 1-[(E)-(3,4-difluorophenyl)methylideneamino]-3-(4-fluorophenyl)thiourea?
1-[(E)-(3,4-difluorophenyl)methylideneamino]-3-(4-fluorophenyl)thiourea has a molecular weight of 309.32 g/mol, XLogP of 3.42, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-(3,4-difluorophenyl)methylideneamino]-3-(4-fluorophenyl)thiourea is sourced from PubChem (CID 6904122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).