1-[(3-hydroxy-4-methoxyphenyl)methylideneamino]-3-propan-2-ylthiourea

C12H17N3O2S — CID 4266602

IUPAC1-[(3-hydroxy-4-methoxyphenyl)methylideneamino]-3-propan-2-ylthiourea
SMILESCOc1ccc(C=NNC(=S)NC(C)C)cc1O
InChIInChI=1S/C12H17N3O2S/c1-8(2)14-12(18)15-13-7-9-4-5-11(17-3)10(16)6-9/h4-8,16H,1-3H3,(H2,14,15,18)
InChIKeyMPUJWQHCYFVZOM-UHFFFAOYSA-N
MW267.35 g/mol
LogP1.61
Rot. Bonds4

About 1-[(3-hydroxy-4-methoxyphenyl)methylideneamino]-3-propan-2-ylthiourea

1-[(3-hydroxy-4-methoxyphenyl)methylideneamino]-3-propan-2-ylthiourea (PubChem CID 4266602) has the molecular formula C12H17N3O2S and a molecular weight of 267.35 g/mol. Its IUPAC name is 1-[(3-hydroxy-4-methoxyphenyl)methylideneamino]-3-propan-2-ylthiourea.

Molecular Properties

Compound Name1-[(3-hydroxy-4-methoxyphenyl)methylideneamino]-3-propan-2-ylthiourea
PubChem CID4266602
Molecular FormulaC12H17N3O2S
Molecular Weight267.35 g/mol
Exact Mass267.10
IUPAC Name1-[(3-hydroxy-4-methoxyphenyl)methylideneamino]-3-propan-2-ylthiourea
SMILESCOc1ccc(C=NNC(=S)NC(C)C)cc1O
InChIInChI=1S/C12H17N3O2S/c1-8(2)14-12(18)15-13-7-9-4-5-11(17-3)10(16)6-9/h4-8,16H,1-3H3,(H2,14,15,18)
InChIKeyMPUJWQHCYFVZOM-UHFFFAOYSA-N
XLogP1.61
TPSA65.88 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.35
LogP ≤ 51.61
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

1-[(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]-3-propan-2-ylthiourea
CID 2387400
1-[(Z)-(3-hydroxy-4-methoxyphenyl)methylideneamino]-3-(4-methylphenyl)thiourea
CID 5417764
1-[(Z)-(3-hydroxy-4-methoxyphenyl)methylideneamino]-3-prop-2-enylthiourea
CID 6163817
1-benzyl-3-[(Z)-(3-hydroxy-4-methoxyphenyl)methylideneamino]thiourea
CID 6310249
[2-methoxy-4-[(E)-(propan-2-ylcarbamothioylhydrazinylidene)methyl]phenyl] 4-methylbenzenesulfonate
CID 6910935
1-[(Z)-(3-bromo-4-methoxyphenyl)methylideneamino]-3-[(2R)-1-methoxypropan-2-yl]thiourea
CID 9176173
1-[(Z)-(3-bromo-4-methoxyphenyl)methylideneamino]-3-[(2S)-1-methoxypropan-2-yl]thiourea
CID 9176172
methyl 4-[[2-methoxy-4-[(E)-(propan-2-ylcarbamothioylhydrazinylidene)methyl]phenoxy]methyl]benzoate
CID 6904476
[2-methoxy-4-[(propan-2-ylcarbamothioylhydrazinylidene)methyl]phenyl] 2,5-dimethylbenzenesulfonate
CID 4020384
1-[(E)-(2-hydroxy-3-methoxyphenyl)methylideneamino]-3-propan-2-ylthiourea
CID 135676076
methyl 4-[(propan-2-ylcarbamothioylhydrazinylidene)methyl]benzoate
CID 2398118
N-[(3-hydroxy-4-methoxyphenyl)methylideneamino]-4-methylbenzamide
CID 910496

Frequently Asked Questions

What is the IUPAC name of 1-[(3-hydroxy-4-methoxyphenyl)methylideneamino]-3-propan-2-ylthiourea?
The IUPAC name of 1-[(3-hydroxy-4-methoxyphenyl)methylideneamino]-3-propan-2-ylthiourea (CID 4266602) is 1-[(3-hydroxy-4-methoxyphenyl)methylideneamino]-3-propan-2-ylthiourea.
What is the SMILES notation for 1-[(3-hydroxy-4-methoxyphenyl)methylideneamino]-3-propan-2-ylthiourea?
The canonical SMILES for 1-[(3-hydroxy-4-methoxyphenyl)methylideneamino]-3-propan-2-ylthiourea is COc1ccc(C=NNC(=S)NC(C)C)cc1O.
What is the InChIKey of 1-[(3-hydroxy-4-methoxyphenyl)methylideneamino]-3-propan-2-ylthiourea?
The InChIKey is MPUJWQHCYFVZOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O2S/c1-8(2)14-12(18)15-13-7-9-4-5-11(17-3)10(16)6-9/h4-8,16H,1-3H3,(H2,14,15,18).
What are the key properties of 1-[(3-hydroxy-4-methoxyphenyl)methylideneamino]-3-propan-2-ylthiourea?
1-[(3-hydroxy-4-methoxyphenyl)methylideneamino]-3-propan-2-ylthiourea has a molecular weight of 267.35 g/mol, XLogP of 1.61, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-hydroxy-4-methoxyphenyl)methylideneamino]-3-propan-2-ylthiourea is sourced from PubChem (CID 4266602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).