[(4-chloro-2-fluoro-5-methylphenyl)methylideneamino]thiourea

C9H9ClFN3S — CID 168536053

IUPAC[(4-chloro-2-fluoro-5-methylphenyl)methylideneamino]thiourea
SMILESCc1cc(C=NNC(N)=S)c(F)cc1Cl
InChIInChI=1S/C9H9ClFN3S/c1-5-2-6(4-13-14-9(12)15)8(11)3-7(5)10/h2-4H,1H3,(H3,12,14,15)
InChIKeyUSGMBMSSFJAELK-UHFFFAOYSA-N
MW245.71 g/mol
LogP1.95
Rot. Bonds2

About [(4-chloro-2-fluoro-5-methylphenyl)methylideneamino]thiourea

[(4-chloro-2-fluoro-5-methylphenyl)methylideneamino]thiourea (PubChem CID 168536053) has the molecular formula C9H9ClFN3S and a molecular weight of 245.71 g/mol. Its IUPAC name is [(4-chloro-2-fluoro-5-methylphenyl)methylideneamino]thiourea.

Molecular Properties

Compound Name[(4-chloro-2-fluoro-5-methylphenyl)methylideneamino]thiourea
PubChem CID168536053
Molecular FormulaC9H9ClFN3S
Molecular Weight245.71 g/mol
Exact Mass245.02
IUPAC Name[(4-chloro-2-fluoro-5-methylphenyl)methylideneamino]thiourea
SMILESCc1cc(C=NNC(N)=S)c(F)cc1Cl
InChIInChI=1S/C9H9ClFN3S/c1-5-2-6(4-13-14-9(12)15)8(11)3-7(5)10/h2-4H,1H3,(H3,12,14,15)
InChIKeyUSGMBMSSFJAELK-UHFFFAOYSA-N
XLogP1.95
TPSA50.41 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.71
LogP ≤ 51.95
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

[(5-chloro-2-fluorophenyl)methylideneamino]thiourea
CID 168534129
[(2-fluoro-4,5-dimethoxyphenyl)methylideneamino]thiourea
CID 168534705
[(5-bromo-2-fluoro-4-methoxyphenyl)methylideneamino]thiourea
CID 168535358
[(2,4-dichloro-5-methylphenyl)methylideneamino]urea
CID 168532506
[(2,4-difluoro-5-methylphenyl)methylideneamino]urea
CID 168532545
[(4-chloro-2,3-difluorophenyl)methylideneamino]thiourea
CID 168534955
[(3-chloro-2-fluorophenyl)methylideneamino]thiourea
CID 168511565
[(Z)-[3-[(E)-(carbamothioylhydrazinylidene)methyl]-2-hydroxy-5-methylphenyl]methylideneamino]thiourea
CID 135851665
[(2-fluoro-5-methylsulfonylphenyl)methylideneamino]thiourea
CID 168536459
[(2,3-difluoro-5-methoxy-4-methylphenyl)methylideneamino]thiourea
CID 168536412
[(2-chloro-4-hydroxy-5-methoxyphenyl)methylideneamino]thiourea
CID 168535021
[(2-chloro-3-fluoro-4-methoxyphenyl)methylideneamino]thiourea
CID 168536118

Frequently Asked Questions

What is the IUPAC name of [(4-chloro-2-fluoro-5-methylphenyl)methylideneamino]thiourea?
The IUPAC name of [(4-chloro-2-fluoro-5-methylphenyl)methylideneamino]thiourea (CID 168536053) is [(4-chloro-2-fluoro-5-methylphenyl)methylideneamino]thiourea.
What is the SMILES notation for [(4-chloro-2-fluoro-5-methylphenyl)methylideneamino]thiourea?
The canonical SMILES for [(4-chloro-2-fluoro-5-methylphenyl)methylideneamino]thiourea is Cc1cc(C=NNC(N)=S)c(F)cc1Cl.
What is the InChIKey of [(4-chloro-2-fluoro-5-methylphenyl)methylideneamino]thiourea?
The InChIKey is USGMBMSSFJAELK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9ClFN3S/c1-5-2-6(4-13-14-9(12)15)8(11)3-7(5)10/h2-4H,1H3,(H3,12,14,15).
What are the key properties of [(4-chloro-2-fluoro-5-methylphenyl)methylideneamino]thiourea?
[(4-chloro-2-fluoro-5-methylphenyl)methylideneamino]thiourea has a molecular weight of 245.71 g/mol, XLogP of 1.95, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(4-chloro-2-fluoro-5-methylphenyl)methylideneamino]thiourea is sourced from PubChem (CID 168536053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).