3-[(E)-1-(2-hydroxy-4-methoxyphenyl)ethylideneamino]-1,1-dimethylthiourea

C12H17N3O2S — CID 135493996

IUPAC3-[(E)-1-(2-hydroxy-4-methoxyphenyl)ethylideneamino]-1,1-dimethylthiourea
SMILESCOc1ccc(/C(C)=N/NC(=S)N(C)C)c(O)c1
InChIInChI=1S/C12H17N3O2S/c1-8(13-14-12(18)15(2)3)10-6-5-9(17-4)7-11(10)16/h5-7,16H,1-4H3,(H,14,18)/b13-8+
InChIKeyCLWNQWBHUWAQFA-MDWZMJQESA-N
MW267.35 g/mol
LogP1.56
Rot. Bonds3

About 3-[(E)-1-(2-hydroxy-4-methoxyphenyl)ethylideneamino]-1,1-dimethylthiourea

3-[(E)-1-(2-hydroxy-4-methoxyphenyl)ethylideneamino]-1,1-dimethylthiourea (PubChem CID 135493996) has the molecular formula C12H17N3O2S and a molecular weight of 267.35 g/mol. Its IUPAC name is 3-[(E)-1-(2-hydroxy-4-methoxyphenyl)ethylideneamino]-1,1-dimethylthiourea.

Molecular Properties

Compound Name3-[(E)-1-(2-hydroxy-4-methoxyphenyl)ethylideneamino]-1,1-dimethylthiourea
PubChem CID135493996
Molecular FormulaC12H17N3O2S
Molecular Weight267.35 g/mol
Exact Mass267.10
IUPAC Name3-[(E)-1-(2-hydroxy-4-methoxyphenyl)ethylideneamino]-1,1-dimethylthiourea
SMILESCOc1ccc(/C(C)=N/NC(=S)N(C)C)c(O)c1
InChIInChI=1S/C12H17N3O2S/c1-8(13-14-12(18)15(2)3)10-6-5-9(17-4)7-11(10)16/h5-7,16H,1-4H3,(H,14,18)/b13-8+
InChIKeyCLWNQWBHUWAQFA-MDWZMJQESA-N
XLogP1.56
TPSA57.09 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.35
LogP ≤ 51.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', '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

2-[(E)-1-(2-hydroxy-4-methoxyphenyl)ethylideneamino]guanidine
CID 135412665
[(Z)-1-(2,4-dihydroxyphenyl)ethylideneamino]thiourea
CID 136152905
1-[1-(2-Hydroxy-4-methoxyphenyl)ethylideneamino]-3-methylthiourea
CID 3005305
1-[(E)-1-(2-hydroxy-4-methoxyphenyl)ethylideneamino]-3-(2-phenylethyl)thiourea
CID 135675974
1-[(E)-1-(2-hydroxy-4-methoxy-phenyl)ethylideneamino]-3-methyl-thiourea
CID 135493995
1-[(E)-1-(2,4-dihydroxyphenyl)ethylideneamino]-3-methylthiourea
CID 135676243
1-tert-butyl-3-[(E)-[7-hydroxy-2-(4-hydroxyphenyl)-2,3-dihydrochromen-4-ylidene]amino]thiourea
CID 135873988
3-[(E)-[7-hydroxy-3-(4-hydroxyphenyl)-2H-chromen-6-yl]methylideneamino]-1,1-dimethylthiourea
CID 137659730
[(E)-1-(2,4-dimethoxyphenyl)ethylideneamino]thiourea
CID 5397654
{[(1E)-2-(2,4-dimethoxyphenyl)-1-azavinyl]amino}aminomethane-1-thione
CID 7695076
[(E)-[3-(2-ethoxy-4-hydroxy-phenyl)-1-methyl-propylidene]amino]thiourea
CID 9574733
[(E)-[(E)-3-(2,4-dimethoxyphenyl)-1-methyl-prop-2-enylidene]amino]thiourea
CID 9574737

Frequently Asked Questions

What is the IUPAC name of 3-[(E)-1-(2-hydroxy-4-methoxyphenyl)ethylideneamino]-1,1-dimethylthiourea?
The IUPAC name of 3-[(E)-1-(2-hydroxy-4-methoxyphenyl)ethylideneamino]-1,1-dimethylthiourea (CID 135493996) is 3-[(E)-1-(2-hydroxy-4-methoxyphenyl)ethylideneamino]-1,1-dimethylthiourea.
What is the SMILES notation for 3-[(E)-1-(2-hydroxy-4-methoxyphenyl)ethylideneamino]-1,1-dimethylthiourea?
The canonical SMILES for 3-[(E)-1-(2-hydroxy-4-methoxyphenyl)ethylideneamino]-1,1-dimethylthiourea is COc1ccc(/C(C)=N/NC(=S)N(C)C)c(O)c1.
What is the InChIKey of 3-[(E)-1-(2-hydroxy-4-methoxyphenyl)ethylideneamino]-1,1-dimethylthiourea?
The InChIKey is CLWNQWBHUWAQFA-MDWZMJQESA-N. The full InChI is InChI=1S/C12H17N3O2S/c1-8(13-14-12(18)15(2)3)10-6-5-9(17-4)7-11(10)16/h5-7,16H,1-4H3,(H,14,18)/b13-8+.
What are the key properties of 3-[(E)-1-(2-hydroxy-4-methoxyphenyl)ethylideneamino]-1,1-dimethylthiourea?
3-[(E)-1-(2-hydroxy-4-methoxyphenyl)ethylideneamino]-1,1-dimethylthiourea has a molecular weight of 267.35 g/mol, XLogP of 1.56, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(E)-1-(2-hydroxy-4-methoxyphenyl)ethylideneamino]-1,1-dimethylthiourea is sourced from PubChem (CID 135493996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).