1,1-dichloro-3-[(2-hydroxyphenyl)methylideneamino]thiourea

C8H7Cl2N3OS — CID 137178247

IUPAC1,1-dichloro-3-[(2-hydroxyphenyl)methylideneamino]thiourea
SMILESOc1ccccc1C=NNC(=S)N(Cl)Cl
InChIInChI=1S/C8H7Cl2N3OS/c9-13(10)8(15)12-11-5-6-3-1-2-4-7(6)14/h1-5,14H,(H,12,15)
InChIKeyIWPBJRDIQRGULD-UHFFFAOYSA-N
MW264.14 g/mol
LogP2.21
Rot. Bonds2

About 1,1-dichloro-3-[(2-hydroxyphenyl)methylideneamino]thiourea

1,1-dichloro-3-[(2-hydroxyphenyl)methylideneamino]thiourea (PubChem CID 137178247) has the molecular formula C8H7Cl2N3OS and a molecular weight of 264.14 g/mol. Its IUPAC name is 1,1-dichloro-3-[(2-hydroxyphenyl)methylideneamino]thiourea.

Molecular Properties

Compound Name1,1-dichloro-3-[(2-hydroxyphenyl)methylideneamino]thiourea
PubChem CID137178247
Molecular FormulaC8H7Cl2N3OS
Molecular Weight264.14 g/mol
Exact Mass262.97
IUPAC Name1,1-dichloro-3-[(2-hydroxyphenyl)methylideneamino]thiourea
SMILESOc1ccccc1C=NNC(=S)N(Cl)Cl
InChIInChI=1S/C8H7Cl2N3OS/c9-13(10)8(15)12-11-5-6-3-1-2-4-7(6)14/h1-5,14H,(H,12,15)
InChIKeyIWPBJRDIQRGULD-UHFFFAOYSA-N
XLogP2.21
TPSA47.86 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.14
LogP ≤ 52.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'N-halo', '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

1,3-bis[(2-hydroxyphenyl)methylideneamino]thiourea
CID 3446799
2-[(E)-[[1-[(2E)-2-[(2-hydroxyphenyl)methylidene]hydrazinyl]-2-methylprop-1-enyl]hydrazinylidene]methyl]phenol
CID 166987250
1-(4-bromophenyl)-3-[(2-hydroxyphenyl)methylideneamino]thiourea
CID 137250213
3-[(2,3-dihydroxyphenyl)methylideneamino]-1,1-dimethylthiourea
CID 135925130
[(Z)-(2-hydroxyphenyl)methylideneamino]urea
CID 135741564
1-[(Z)-(2-hydroxyphenyl)methylideneamino]-3-[4-[[(Z)-(2-hydroxyphenyl)methylideneamino]carbamothioylamino]piperazin-1-yl]thiourea
CID 135527146
2-[1-[(2E)-2-[(2-hydroxyphenyl)methylidene]hydrazinyl]ethenyliminomethyl]phenol
CID 172922343
2-[(E)-(1-phenylethenylhydrazinylidene)methyl]phenol
CID 136620434
1-(2,4-dichlorophenyl)-3-[(E)-(2-hydroxyphenyl)methylideneamino]thiourea
CID 135650606
1-[(E)-(2-hydroxyphenyl)methylideneamino]-2-[(Z)-(2-hydroxyphenyl)methylideneamino]guanidine
CID 136795111
N-[(E)-(2-hydroxyphenyl)methylideneamino]-2-[[2-[(2E)-2-[(2-hydroxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]amino]acetamide
CID 177478603
N,N'-bis[(E)-(2-hydroxyphenyl)methylideneamino]decanediamide
CID 135555032

Frequently Asked Questions

What is the IUPAC name of 1,1-dichloro-3-[(2-hydroxyphenyl)methylideneamino]thiourea?
The IUPAC name of 1,1-dichloro-3-[(2-hydroxyphenyl)methylideneamino]thiourea (CID 137178247) is 1,1-dichloro-3-[(2-hydroxyphenyl)methylideneamino]thiourea.
What is the SMILES notation for 1,1-dichloro-3-[(2-hydroxyphenyl)methylideneamino]thiourea?
The canonical SMILES for 1,1-dichloro-3-[(2-hydroxyphenyl)methylideneamino]thiourea is Oc1ccccc1C=NNC(=S)N(Cl)Cl.
What is the InChIKey of 1,1-dichloro-3-[(2-hydroxyphenyl)methylideneamino]thiourea?
The InChIKey is IWPBJRDIQRGULD-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7Cl2N3OS/c9-13(10)8(15)12-11-5-6-3-1-2-4-7(6)14/h1-5,14H,(H,12,15).
What are the key properties of 1,1-dichloro-3-[(2-hydroxyphenyl)methylideneamino]thiourea?
1,1-dichloro-3-[(2-hydroxyphenyl)methylideneamino]thiourea has a molecular weight of 264.14 g/mol, XLogP of 2.21, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-dichloro-3-[(2-hydroxyphenyl)methylideneamino]thiourea is sourced from PubChem (CID 137178247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).