1-[(2-fluorophenyl)methylideneamino]-3-(4-methylphenyl)thiourea

C15H14FN3S — CID 4980287

IUPAC1-[(2-fluorophenyl)methylideneamino]-3-(4-methylphenyl)thiourea
SMILESCc1ccc(NC(=S)NN=Cc2ccccc2F)cc1
InChIInChI=1S/C15H14FN3S/c1-11-6-8-13(9-7-11)18-15(20)19-17-10-12-4-2-3-5-14(12)16/h2-10H,1H3,(H2,18,19,20)
InChIKeyMREDFGARUHROKV-UHFFFAOYSA-N
MW287.36 g/mol
LogP3.45
Rot. Bonds3

About 1-[(2-fluorophenyl)methylideneamino]-3-(4-methylphenyl)thiourea

1-[(2-fluorophenyl)methylideneamino]-3-(4-methylphenyl)thiourea (PubChem CID 4980287) has the molecular formula C15H14FN3S and a molecular weight of 287.36 g/mol. Its IUPAC name is 1-[(2-fluorophenyl)methylideneamino]-3-(4-methylphenyl)thiourea.

Molecular Properties

Compound Name1-[(2-fluorophenyl)methylideneamino]-3-(4-methylphenyl)thiourea
PubChem CID4980287
Molecular FormulaC15H14FN3S
Molecular Weight287.36 g/mol
Exact Mass287.09
IUPAC Name1-[(2-fluorophenyl)methylideneamino]-3-(4-methylphenyl)thiourea
SMILESCc1ccc(NC(=S)NN=Cc2ccccc2F)cc1
InChIInChI=1S/C15H14FN3S/c1-11-6-8-13(9-7-11)18-15(20)19-17-10-12-4-2-3-5-14(12)16/h2-10H,1H3,(H2,18,19,20)
InChIKeyMREDFGARUHROKV-UHFFFAOYSA-N
XLogP3.45
TPSA36.42 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.36
LogP ≤ 53.45
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

N'-[(2-fluorophenyl)methylideneamino]-N-(4-methylphenyl)butanediamide
CID 4619789
3-[[(2-fluorophenyl)methylideneamino]carbamothioylamino]benzoic acid
CID 5063629
1-(4-methylphenyl)-3-[(2-nitrophenyl)methylideneamino]thiourea
CID 777040
1-[(2-hydroxy-5-methylphenyl)methylideneamino]-3-phenylthiourea
CID 137250068
1-(1H-indol-3-ylmethylideneamino)-3-(4-methylphenyl)thiourea
CID 910437
1-[(Z)-1H-indol-3-ylmethylideneamino]-3-(4-methylphenyl)thiourea
CID 135886399
1-[(E)-[2-hydroxy-5-methyl-3-[(E)-(phenylcarbamothioylhydrazinylidene)methyl]phenyl]methylideneamino]-3-phenylthiourea
CID 135519262
1-[(2,3-dimethoxyphenyl)methylideneamino]-3-(4-methylphenyl)thiourea
CID 4981057
N-[(2-fluorophenyl)methylideneamino]-3-[(4-methylbenzoyl)amino]benzamide
CID 24789427
1-(4-bromophenyl)-3-[(2-hydroxyphenyl)methylideneamino]thiourea
CID 137250213
1-[(4-hydroxyphenyl)methylideneamino]-3-(4-methylphenyl)thiourea
CID 916423
1-[(E)-(2-bromophenyl)methylideneamino]-3-(4-chlorophenyl)thiourea
CID 6902916

Frequently Asked Questions

What is the IUPAC name of 1-[(2-fluorophenyl)methylideneamino]-3-(4-methylphenyl)thiourea?
The IUPAC name of 1-[(2-fluorophenyl)methylideneamino]-3-(4-methylphenyl)thiourea (CID 4980287) is 1-[(2-fluorophenyl)methylideneamino]-3-(4-methylphenyl)thiourea.
What is the SMILES notation for 1-[(2-fluorophenyl)methylideneamino]-3-(4-methylphenyl)thiourea?
The canonical SMILES for 1-[(2-fluorophenyl)methylideneamino]-3-(4-methylphenyl)thiourea is Cc1ccc(NC(=S)NN=Cc2ccccc2F)cc1.
What is the InChIKey of 1-[(2-fluorophenyl)methylideneamino]-3-(4-methylphenyl)thiourea?
The InChIKey is MREDFGARUHROKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14FN3S/c1-11-6-8-13(9-7-11)18-15(20)19-17-10-12-4-2-3-5-14(12)16/h2-10H,1H3,(H2,18,19,20).
What are the key properties of 1-[(2-fluorophenyl)methylideneamino]-3-(4-methylphenyl)thiourea?
1-[(2-fluorophenyl)methylideneamino]-3-(4-methylphenyl)thiourea has a molecular weight of 287.36 g/mol, XLogP of 3.45, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-fluorophenyl)methylideneamino]-3-(4-methylphenyl)thiourea is sourced from PubChem (CID 4980287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).