1-[(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]-3-propan-2-ylthiourea

C13H19N3O3S — CID 2387400

IUPAC1-[(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]-3-propan-2-ylthiourea
SMILESCOc1cc(C=NNC(=S)NC(C)C)cc(OC)c1O
InChIInChI=1S/C13H19N3O3S/c1-8(2)15-13(20)16-14-7-9-5-10(18-3)12(17)11(6-9)19-4/h5-8,17H,1-4H3,(H2,15,16,20)
InChIKeyCAIOCYHTEXGQHI-UHFFFAOYSA-N
MW297.38 g/mol
LogP1.62
Rot. Bonds5

About 1-[(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]-3-propan-2-ylthiourea

1-[(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]-3-propan-2-ylthiourea (PubChem CID 2387400) has the molecular formula C13H19N3O3S and a molecular weight of 297.38 g/mol. Its IUPAC name is 1-[(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]-3-propan-2-ylthiourea.

Molecular Properties

Compound Name1-[(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]-3-propan-2-ylthiourea
PubChem CID2387400
Molecular FormulaC13H19N3O3S
Molecular Weight297.38 g/mol
Exact Mass297.11
IUPAC Name1-[(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]-3-propan-2-ylthiourea
SMILESCOc1cc(C=NNC(=S)NC(C)C)cc(OC)c1O
InChIInChI=1S/C13H19N3O3S/c1-8(2)15-13(20)16-14-7-9-5-10(18-3)12(17)11(6-9)19-4/h5-8,17H,1-4H3,(H2,15,16,20)
InChIKeyCAIOCYHTEXGQHI-UHFFFAOYSA-N
XLogP1.62
TPSA75.11 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.38
LogP ≤ 51.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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

1-[(E)-(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]-3-[(2S)-1-methoxypropan-2-yl]thiourea
CID 135784696
1-[(3-hydroxy-4-methoxyphenyl)methylideneamino]-3-propan-2-ylthiourea
CID 4266602
1-[(E)-(5-bromo-2-hydroxy-3-methoxyphenyl)methylideneamino]-3-propan-2-ylthiourea
CID 135689950
1-[(E)-(2-hydroxy-3-methoxyphenyl)methylideneamino]-3-propan-2-ylthiourea
CID 135676076
N-[(E)-(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]-N'-[(Z)-(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]oxamide
CID 135646994
1-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-3-methylthiourea
CID 2789867
1-[(E)-(3,4-dihydroxy-5-methoxyphenyl)methylideneamino]-3-ethylthiourea
CID 135730853
1-[(E)-(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]-3-pentylthiourea
CID 135725943
[2-methoxy-4-[(E)-(propan-2-ylcarbamothioylhydrazinylidene)methyl]phenyl] 4-methylbenzenesulfonate
CID 6910935
1-[(E)-(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]-3-[(1R,2R)-2-methylcyclohexyl]thiourea
CID 135816156
methyl 4-[[2-methoxy-4-[(E)-(propan-2-ylcarbamothioylhydrazinylidene)methyl]phenoxy]methyl]benzoate
CID 6904476
1-[(E)-(3,4-dihydroxy-5-methoxyphenyl)methylideneamino]-3-(2-methoxyethyl)thiourea
CID 135689909

Frequently Asked Questions

What is the IUPAC name of 1-[(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]-3-propan-2-ylthiourea?
The IUPAC name of 1-[(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]-3-propan-2-ylthiourea (CID 2387400) is 1-[(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]-3-propan-2-ylthiourea.
What is the SMILES notation for 1-[(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]-3-propan-2-ylthiourea?
The canonical SMILES for 1-[(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]-3-propan-2-ylthiourea is COc1cc(C=NNC(=S)NC(C)C)cc(OC)c1O.
What is the InChIKey of 1-[(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]-3-propan-2-ylthiourea?
The InChIKey is CAIOCYHTEXGQHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O3S/c1-8(2)15-13(20)16-14-7-9-5-10(18-3)12(17)11(6-9)19-4/h5-8,17H,1-4H3,(H2,15,16,20).
What are the key properties of 1-[(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]-3-propan-2-ylthiourea?
1-[(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]-3-propan-2-ylthiourea has a molecular weight of 297.38 g/mol, XLogP of 1.62, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]-3-propan-2-ylthiourea is sourced from PubChem (CID 2387400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).