[(2,3-dichloro-4-methoxyphenyl)methylideneamino]thiourea

C9H9Cl2N3OS — CID 91352635

IUPAC[(2,3-dichloro-4-methoxyphenyl)methylideneamino]thiourea
SMILESCOc1ccc(C=NNC(N)=S)c(Cl)c1Cl
InChIInChI=1S/C9H9Cl2N3OS/c1-15-6-3-2-5(7(10)8(6)11)4-13-14-9(12)16/h2-4H,1H3,(H3,12,14,16)
InChIKeyIOYPFIZOPRFKPS-UHFFFAOYSA-N
MW278.16 g/mol
LogP2.17
Rot. Bonds3

About [(2,3-dichloro-4-methoxyphenyl)methylideneamino]thiourea

[(2,3-dichloro-4-methoxyphenyl)methylideneamino]thiourea (PubChem CID 91352635) has the molecular formula C9H9Cl2N3OS and a molecular weight of 278.16 g/mol. Its IUPAC name is [(2,3-dichloro-4-methoxyphenyl)methylideneamino]thiourea.

Molecular Properties

Compound Name[(2,3-dichloro-4-methoxyphenyl)methylideneamino]thiourea
PubChem CID91352635
Molecular FormulaC9H9Cl2N3OS
Molecular Weight278.16 g/mol
Exact Mass276.98
IUPAC Name[(2,3-dichloro-4-methoxyphenyl)methylideneamino]thiourea
SMILESCOc1ccc(C=NNC(N)=S)c(Cl)c1Cl
InChIInChI=1S/C9H9Cl2N3OS/c1-15-6-3-2-5(7(10)8(6)11)4-13-14-9(12)16/h2-4H,1H3,(H3,12,14,16)
InChIKeyIOYPFIZOPRFKPS-UHFFFAOYSA-N
XLogP2.17
TPSA59.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.16
LogP ≤ 52.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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

[(2-chloro-3-fluoro-4-methoxyphenyl)methylideneamino]thiourea
CID 168536118
[(E)-(2,4,5-trimethoxyphenyl)methylideneamino]thiourea
CID 7575205
[(2-chloro-4-hydroxy-5-methoxyphenyl)methylideneamino]thiourea
CID 168535021
[(E)-(3,4-dimethoxyphenyl)methylideneamino]thiourea
CID 6474566
[(2-fluoro-4,5-dimethoxyphenyl)methylideneamino]thiourea
CID 168534705
[2-[(carbamothioylhydrazinylidene)methyl]-6-methoxyphenyl]oxidanium;platinum(2+)
CID 50910386
2-chloro-6-methoxy-3-[(methylhydrazinylidene)methyl]phenol
CID 110839630
[(6-bromo-2-fluoro-3-methoxyphenyl)methylideneamino]thiourea
CID 168536111
[(2-methoxy-5-nitrophenyl)methylideneamino]thiourea
CID 57359197
[(2,3-difluoro-5-methoxy-4-methylphenyl)methylideneamino]thiourea
CID 168536412
[(Z)-(5-chloro-2-ethoxyphenyl)methylideneamino]thiourea
CID 5412812
[(5-bromo-2-fluoro-4-methoxyphenyl)methylideneamino]thiourea
CID 168535358

Frequently Asked Questions

What is the IUPAC name of [(2,3-dichloro-4-methoxyphenyl)methylideneamino]thiourea?
The IUPAC name of [(2,3-dichloro-4-methoxyphenyl)methylideneamino]thiourea (CID 91352635) is [(2,3-dichloro-4-methoxyphenyl)methylideneamino]thiourea.
What is the SMILES notation for [(2,3-dichloro-4-methoxyphenyl)methylideneamino]thiourea?
The canonical SMILES for [(2,3-dichloro-4-methoxyphenyl)methylideneamino]thiourea is COc1ccc(C=NNC(N)=S)c(Cl)c1Cl.
What is the InChIKey of [(2,3-dichloro-4-methoxyphenyl)methylideneamino]thiourea?
The InChIKey is IOYPFIZOPRFKPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9Cl2N3OS/c1-15-6-3-2-5(7(10)8(6)11)4-13-14-9(12)16/h2-4H,1H3,(H3,12,14,16).
What are the key properties of [(2,3-dichloro-4-methoxyphenyl)methylideneamino]thiourea?
[(2,3-dichloro-4-methoxyphenyl)methylideneamino]thiourea has a molecular weight of 278.16 g/mol, XLogP of 2.17, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2,3-dichloro-4-methoxyphenyl)methylideneamino]thiourea is sourced from PubChem (CID 91352635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).