[(2-chloro-4-hydroxy-5-methoxyphenyl)methylideneamino]thiourea

C9H10ClN3O2S — CID 168535021

IUPAC[(2-chloro-4-hydroxy-5-methoxyphenyl)methylideneamino]thiourea
SMILESCOc1cc(C=NNC(N)=S)c(Cl)cc1O
InChIInChI=1S/C9H10ClN3O2S/c1-15-8-2-5(4-12-13-9(11)16)6(10)3-7(8)14/h2-4,14H,1H3,(H3,11,13,16)
InChIKeyLFGBMHIQWHUWSP-UHFFFAOYSA-N
MW259.72 g/mol
LogP1.22
Rot. Bonds3

About [(2-chloro-4-hydroxy-5-methoxyphenyl)methylideneamino]thiourea

[(2-chloro-4-hydroxy-5-methoxyphenyl)methylideneamino]thiourea (PubChem CID 168535021) has the molecular formula C9H10ClN3O2S and a molecular weight of 259.72 g/mol. Its IUPAC name is [(2-chloro-4-hydroxy-5-methoxyphenyl)methylideneamino]thiourea.

Molecular Properties

Compound Name[(2-chloro-4-hydroxy-5-methoxyphenyl)methylideneamino]thiourea
PubChem CID168535021
Molecular FormulaC9H10ClN3O2S
Molecular Weight259.72 g/mol
Exact Mass259.02
IUPAC Name[(2-chloro-4-hydroxy-5-methoxyphenyl)methylideneamino]thiourea
SMILESCOc1cc(C=NNC(N)=S)c(Cl)cc1O
InChIInChI=1S/C9H10ClN3O2S/c1-15-8-2-5(4-12-13-9(11)16)6(10)3-7(8)14/h2-4,14H,1H3,(H3,11,13,16)
InChIKeyLFGBMHIQWHUWSP-UHFFFAOYSA-N
XLogP1.22
TPSA79.87 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.72
LogP ≤ 51.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_B(215)', '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

[(E)-(2-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]thiourea
CID 135851173
[(E)-(2,4,5-trimethoxyphenyl)methylideneamino]thiourea
CID 7575205
[(4-bromo-2-hydroxy-5-methoxyphenyl)methylideneamino]thiourea
CID 168535620
[(2-fluoro-4,5-dimethoxyphenyl)methylideneamino]thiourea
CID 168534705
[(2,3-dichloro-4-methoxyphenyl)methylideneamino]thiourea
CID 91352635
[(2,3-difluoro-5-methoxy-4-methylphenyl)methylideneamino]thiourea
CID 168536412
[(2-hydroxy-3-methoxy-5-propan-2-ylphenyl)methylideneamino]thiourea
CID 168534816
[(2-chloro-3-fluoro-4-methoxyphenyl)methylideneamino]thiourea
CID 168536118
[(Z)-(2-hydroxy-4,6-dimethoxyphenyl)methylideneamino]thiourea
CID 136717021
2-[4-[(carbamothioylhydrazinylidene)methyl]-5-chloro-2-ethoxyphenoxy]acetic acid
CID 168535799
[(5-bromo-2-fluoro-4-methoxyphenyl)methylideneamino]thiourea
CID 168535358
[(Z)-(3,4,5-trimethoxyphenyl)methylideneamino]thiourea
CID 5398547

Frequently Asked Questions

What is the IUPAC name of [(2-chloro-4-hydroxy-5-methoxyphenyl)methylideneamino]thiourea?
The IUPAC name of [(2-chloro-4-hydroxy-5-methoxyphenyl)methylideneamino]thiourea (CID 168535021) is [(2-chloro-4-hydroxy-5-methoxyphenyl)methylideneamino]thiourea.
What is the SMILES notation for [(2-chloro-4-hydroxy-5-methoxyphenyl)methylideneamino]thiourea?
The canonical SMILES for [(2-chloro-4-hydroxy-5-methoxyphenyl)methylideneamino]thiourea is COc1cc(C=NNC(N)=S)c(Cl)cc1O.
What is the InChIKey of [(2-chloro-4-hydroxy-5-methoxyphenyl)methylideneamino]thiourea?
The InChIKey is LFGBMHIQWHUWSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10ClN3O2S/c1-15-8-2-5(4-12-13-9(11)16)6(10)3-7(8)14/h2-4,14H,1H3,(H3,11,13,16).
What are the key properties of [(2-chloro-4-hydroxy-5-methoxyphenyl)methylideneamino]thiourea?
[(2-chloro-4-hydroxy-5-methoxyphenyl)methylideneamino]thiourea has a molecular weight of 259.72 g/mol, XLogP of 1.22, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2-chloro-4-hydroxy-5-methoxyphenyl)methylideneamino]thiourea is sourced from PubChem (CID 168535021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).