[(4-chloro-2,3-difluorophenyl)methylideneamino]thiourea

C8H6ClF2N3S — CID 168534955

IUPAC[(4-chloro-2,3-difluorophenyl)methylideneamino]thiourea
SMILESNC(=S)NN=Cc1ccc(Cl)c(F)c1F
InChIInChI=1S/C8H6ClF2N3S/c9-5-2-1-4(6(10)7(5)11)3-13-14-8(12)15/h1-3H,(H3,12,14,15)
InChIKeyYSUWMIUTKXACNB-UHFFFAOYSA-N
MW249.67 g/mol
LogP1.79
Rot. Bonds2

About [(4-chloro-2,3-difluorophenyl)methylideneamino]thiourea

[(4-chloro-2,3-difluorophenyl)methylideneamino]thiourea (PubChem CID 168534955) has the molecular formula C8H6ClF2N3S and a molecular weight of 249.67 g/mol. Its IUPAC name is [(4-chloro-2,3-difluorophenyl)methylideneamino]thiourea.

Molecular Properties

Compound Name[(4-chloro-2,3-difluorophenyl)methylideneamino]thiourea
PubChem CID168534955
Molecular FormulaC8H6ClF2N3S
Molecular Weight249.67 g/mol
Exact Mass248.99
IUPAC Name[(4-chloro-2,3-difluorophenyl)methylideneamino]thiourea
SMILESNC(=S)NN=Cc1ccc(Cl)c(F)c1F
InChIInChI=1S/C8H6ClF2N3S/c9-5-2-1-4(6(10)7(5)11)3-13-14-8(12)15/h1-3H,(H3,12,14,15)
InChIKeyYSUWMIUTKXACNB-UHFFFAOYSA-N
XLogP1.79
TPSA50.41 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.67
LogP ≤ 51.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', '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

[(3-chloro-2-fluorophenyl)methylideneamino]thiourea
CID 168511565
[[2,3-difluoro-4-(trifluoromethyl)phenyl]methylideneamino]thiourea
CID 168536298
[(5-chloro-2-fluorophenyl)methylideneamino]thiourea
CID 168534129
[(2-chloro-3-fluoro-4-methoxyphenyl)methylideneamino]thiourea
CID 168536118
[(3-bromo-4-chloro-2-fluorophenyl)methylideneamino]urea
CID 168533678
[(7-fluoro-1-benzothiophen-6-yl)methylideneamino]thiourea
CID 168536075
[(4-chloro-2-fluoro-5-methylphenyl)methylideneamino]thiourea
CID 168536053
[(5-bromo-2,3-difluoro-4-hydroxyphenyl)methylideneamino]thiourea
CID 168536107
[[4-[4-[(2,4-dichlorophenyl)methyl]piperazin-1-yl]-2,3-difluorophenyl]methylideneamino]thiourea
CID 76572404
[(2-chloroquinolin-3-yl)methylideneamino]thiourea
CID 71333342
[(2,3,6-trifluorophenyl)methylideneamino]thiourea
CID 168534157
[(2,3-dichloro-4-methoxyphenyl)methylideneamino]thiourea
CID 91352635

Frequently Asked Questions

What is the IUPAC name of [(4-chloro-2,3-difluorophenyl)methylideneamino]thiourea?
The IUPAC name of [(4-chloro-2,3-difluorophenyl)methylideneamino]thiourea (CID 168534955) is [(4-chloro-2,3-difluorophenyl)methylideneamino]thiourea.
What is the SMILES notation for [(4-chloro-2,3-difluorophenyl)methylideneamino]thiourea?
The canonical SMILES for [(4-chloro-2,3-difluorophenyl)methylideneamino]thiourea is NC(=S)NN=Cc1ccc(Cl)c(F)c1F.
What is the InChIKey of [(4-chloro-2,3-difluorophenyl)methylideneamino]thiourea?
The InChIKey is YSUWMIUTKXACNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6ClF2N3S/c9-5-2-1-4(6(10)7(5)11)3-13-14-8(12)15/h1-3H,(H3,12,14,15).
What are the key properties of [(4-chloro-2,3-difluorophenyl)methylideneamino]thiourea?
[(4-chloro-2,3-difluorophenyl)methylideneamino]thiourea has a molecular weight of 249.67 g/mol, XLogP of 1.79, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(4-chloro-2,3-difluorophenyl)methylideneamino]thiourea is sourced from PubChem (CID 168534955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).