[(3-hydroxy-4-methoxyphenyl)methylideneamino]thiourea

C9H11N3O2S — CID 704492

IUPAC[(3-hydroxy-4-methoxyphenyl)methylideneamino]thiourea
SMILESCOc1ccc(C=NNC(N)=S)cc1O
InChIInChI=1S/C9H11N3O2S/c1-14-8-3-2-6(4-7(8)13)5-11-12-9(10)15/h2-5,13H,1H3,(H3,10,12,15)
InChIKeyARINKVDYBABITQ-UHFFFAOYSA-N
MW225.27 g/mol
LogP0.57
Rot. Bonds3

About [(3-hydroxy-4-methoxyphenyl)methylideneamino]thiourea

[(3-hydroxy-4-methoxyphenyl)methylideneamino]thiourea (PubChem CID 704492) has the molecular formula C9H11N3O2S and a molecular weight of 225.27 g/mol. Its IUPAC name is [(3-hydroxy-4-methoxyphenyl)methylideneamino]thiourea.

Molecular Properties

Compound Name[(3-hydroxy-4-methoxyphenyl)methylideneamino]thiourea
PubChem CID704492
Molecular FormulaC9H11N3O2S
Molecular Weight225.27 g/mol
Exact Mass225.06
IUPAC Name[(3-hydroxy-4-methoxyphenyl)methylideneamino]thiourea
SMILESCOc1ccc(C=NNC(N)=S)cc1O
InChIInChI=1S/C9H11N3O2S/c1-14-8-3-2-6(4-7(8)13)5-11-12-9(10)15/h2-5,13H,1H3,(H3,10,12,15)
InChIKeyARINKVDYBABITQ-UHFFFAOYSA-N
XLogP0.57
TPSA79.87 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.27
LogP ≤ 50.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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

Anisaldehyde, thiosemicarbazone
CID 6864775
Benzaldehyde, 4-hydroxy-3-methoxy-, 2-[(4-hydroxy-3-methoxyphenyl)methylene]hydrazone
CID 135414383
N-(3,5-dimetoxy-4-hydroxybenzyliden)thiosemicarbazone
CID 135548620
[(E)-(3-cyclopentyloxy-4-methoxyphenyl)methylideneamino]thiourea
CID 9817562
2-[(2-hydroxy-3-methoxyphenyl)methylene]-N-(3-methoxypropyl)hydrazine-1-carbothioamide
CID 135452584
2-Methoxy-4-[(4,5,6,7-tetrahydro-3H-azepin-2-yl)-hydrazonomethyl]-phenol
CID 135576363
3-Methoxybenzaldehyde thiosemicarbazone
CID 5375908
Hydrazinecarbothioamide, 2-[(4-hydroxy-3-methoxyphenyl)methylene]-
CID 135434842
[[(E)-(5-hydroxy-6-oxocyclohexa-2,4-dien-1-ylidene)methyl]amino]thiourea
CID 135455078
Hydrazinecarbothioamide, 2-(1,3-benzodioxol-5-ylmethylene)-
CID 5397312
(C(E))-4-Hydroxy-3-methoxybenzaldehyde oxime
CID 135431232
Tyrosinase-IN-1
CID 137138791

Frequently Asked Questions

What is the IUPAC name of [(3-hydroxy-4-methoxyphenyl)methylideneamino]thiourea?
The IUPAC name of [(3-hydroxy-4-methoxyphenyl)methylideneamino]thiourea (CID 704492) is [(3-hydroxy-4-methoxyphenyl)methylideneamino]thiourea.
What is the SMILES notation for [(3-hydroxy-4-methoxyphenyl)methylideneamino]thiourea?
The canonical SMILES for [(3-hydroxy-4-methoxyphenyl)methylideneamino]thiourea is COc1ccc(C=NNC(N)=S)cc1O.
What is the InChIKey of [(3-hydroxy-4-methoxyphenyl)methylideneamino]thiourea?
The InChIKey is ARINKVDYBABITQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11N3O2S/c1-14-8-3-2-6(4-7(8)13)5-11-12-9(10)15/h2-5,13H,1H3,(H3,10,12,15).
What are the key properties of [(3-hydroxy-4-methoxyphenyl)methylideneamino]thiourea?
[(3-hydroxy-4-methoxyphenyl)methylideneamino]thiourea has a molecular weight of 225.27 g/mol, XLogP of 0.57, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3-hydroxy-4-methoxyphenyl)methylideneamino]thiourea is sourced from PubChem (CID 704492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).