[(5-chloro-2-fluorophenyl)methylideneamino]thiourea

C8H7ClFN3S — CID 168534129

IUPAC[(5-chloro-2-fluorophenyl)methylideneamino]thiourea
SMILESNC(=S)NN=Cc1cc(Cl)ccc1F
InChIInChI=1S/C8H7ClFN3S/c9-6-1-2-7(10)5(3-6)4-12-13-8(11)14/h1-4H,(H3,11,13,14)
InChIKeyDZWGWNQRKZUSKQ-UHFFFAOYSA-N
MW231.68 g/mol
LogP1.65
Rot. Bonds2

About [(5-chloro-2-fluorophenyl)methylideneamino]thiourea

[(5-chloro-2-fluorophenyl)methylideneamino]thiourea (PubChem CID 168534129) has the molecular formula C8H7ClFN3S and a molecular weight of 231.68 g/mol. Its IUPAC name is [(5-chloro-2-fluorophenyl)methylideneamino]thiourea.

Molecular Properties

Compound Name[(5-chloro-2-fluorophenyl)methylideneamino]thiourea
PubChem CID168534129
Molecular FormulaC8H7ClFN3S
Molecular Weight231.68 g/mol
Exact Mass231.00
IUPAC Name[(5-chloro-2-fluorophenyl)methylideneamino]thiourea
SMILESNC(=S)NN=Cc1cc(Cl)ccc1F
InChIInChI=1S/C8H7ClFN3S/c9-6-1-2-7(10)5(3-6)4-12-13-8(11)14/h1-4H,(H3,11,13,14)
InChIKeyDZWGWNQRKZUSKQ-UHFFFAOYSA-N
XLogP1.65
TPSA50.41 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.68
LogP ≤ 51.65
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

[(4-chloro-2-fluoro-5-methylphenyl)methylideneamino]thiourea
CID 168536053
[(2-fluoro-5-methylsulfonylphenyl)methylideneamino]thiourea
CID 168536459
[[5-(difluoromethoxy)-2-fluorophenyl]methylideneamino]thiourea
CID 168536031
[(Z)-(5-chloro-2-ethoxyphenyl)methylideneamino]thiourea
CID 5412812
[(4-chloro-2,3-difluorophenyl)methylideneamino]thiourea
CID 168534955
[(E)-(5-chloro-1-benzothiophen-3-yl)methylideneamino]thiourea;hydrochloride
CID 122359833
[[5-chloro-2-[(2-chloro-4-fluorophenyl)methoxy]phenyl]methylideneamino]thiourea
CID 168535185
[(3-chloro-2-fluorophenyl)methylideneamino]thiourea
CID 168511565
[(2-fluoro-4,5-dimethoxyphenyl)methylideneamino]thiourea
CID 168534705
[(2,3,6-trifluorophenyl)methylideneamino]thiourea
CID 168534157
[[5-[(4-chlorophenyl)diazenyl]-2-hydroxyphenyl]methylideneamino]thiourea
CID 135990550
[(5-bromo-2,3-difluoro-4-hydroxyphenyl)methylideneamino]thiourea
CID 168536107

Frequently Asked Questions

What is the IUPAC name of [(5-chloro-2-fluorophenyl)methylideneamino]thiourea?
The IUPAC name of [(5-chloro-2-fluorophenyl)methylideneamino]thiourea (CID 168534129) is [(5-chloro-2-fluorophenyl)methylideneamino]thiourea.
What is the SMILES notation for [(5-chloro-2-fluorophenyl)methylideneamino]thiourea?
The canonical SMILES for [(5-chloro-2-fluorophenyl)methylideneamino]thiourea is NC(=S)NN=Cc1cc(Cl)ccc1F.
What is the InChIKey of [(5-chloro-2-fluorophenyl)methylideneamino]thiourea?
The InChIKey is DZWGWNQRKZUSKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7ClFN3S/c9-6-1-2-7(10)5(3-6)4-12-13-8(11)14/h1-4H,(H3,11,13,14).
What are the key properties of [(5-chloro-2-fluorophenyl)methylideneamino]thiourea?
[(5-chloro-2-fluorophenyl)methylideneamino]thiourea has a molecular weight of 231.68 g/mol, XLogP of 1.65, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(5-chloro-2-fluorophenyl)methylideneamino]thiourea is sourced from PubChem (CID 168534129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).