1-[(3,5-dimethoxyphenyl)methylideneamino]-3-ethylthiourea

C12H17N3O2S — CID 3582304

IUPAC1-[(3,5-dimethoxyphenyl)methylideneamino]-3-ethylthiourea
SMILESCCNC(=S)NN=Cc1cc(OC)cc(OC)c1
InChIInChI=1S/C12H17N3O2S/c1-4-13-12(18)15-14-8-9-5-10(16-2)7-11(6-9)17-3/h5-8H,4H2,1-3H3,(H2,13,15,18)
InChIKeyALTNPSYUPISPEU-UHFFFAOYSA-N
MW267.35 g/mol
LogP1.52
Rot. Bonds5

About 1-[(3,5-dimethoxyphenyl)methylideneamino]-3-ethylthiourea

1-[(3,5-dimethoxyphenyl)methylideneamino]-3-ethylthiourea (PubChem CID 3582304) has the molecular formula C12H17N3O2S and a molecular weight of 267.35 g/mol. Its IUPAC name is 1-[(3,5-dimethoxyphenyl)methylideneamino]-3-ethylthiourea.

Molecular Properties

Compound Name1-[(3,5-dimethoxyphenyl)methylideneamino]-3-ethylthiourea
PubChem CID3582304
Molecular FormulaC12H17N3O2S
Molecular Weight267.35 g/mol
Exact Mass267.10
IUPAC Name1-[(3,5-dimethoxyphenyl)methylideneamino]-3-ethylthiourea
SMILESCCNC(=S)NN=Cc1cc(OC)cc(OC)c1
InChIInChI=1S/C12H17N3O2S/c1-4-13-12(18)15-14-8-9-5-10(16-2)7-11(6-9)17-3/h5-8H,4H2,1-3H3,(H2,13,15,18)
InChIKeyALTNPSYUPISPEU-UHFFFAOYSA-N
XLogP1.52
TPSA54.88 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.35
LogP ≤ 51.52
H-Bond Donors ≤ 52
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-[(E)-(3,4-dihydroxy-5-methoxyphenyl)methylideneamino]-3-ethylthiourea
CID 135730853
1-[(E)-(3,5-dibromo-4-hydroxyphenyl)methylideneamino]-3-ethylthiourea
CID 135625883
1-[(3,4-dimethoxyphenyl)methylideneamino]-3-ethylthiourea
CID 4196371
[4-[(ethylcarbamothioylhydrazinylidene)methyl]-2-methoxyphenyl] 3,5-dimethoxybenzoate
CID 3968438
1-[(2,4-dimethoxyphenyl)methylideneamino]-3-ethylthiourea
CID 3622824
1-[(E)-(2,4-dimethoxyphenyl)methylideneamino]-3-ethylthiourea
CID 7728702
ethyl N-[(3,5-dimethoxyphenyl)methylideneamino]carbamate
CID 2643044
1-[(3-chloro-5-ethoxy-4-methoxyphenyl)methylideneamino]-3-ethylthiourea
CID 3511527
[4-[(ethylcarbamothioylhydrazinylidene)methyl]phenyl] 4-methoxybenzoate
CID 5006499
1-[(Z)-(3-bromo-4-hydroxy-5-iodophenyl)methylideneamino]-3-ethylthiourea
CID 137157534
1-[(E)-(3,4-dihydroxyphenyl)methylideneamino]-3-ethylthiourea
CID 135730861
1-[(E)-(4-butoxyphenyl)methylideneamino]-3-ethylthiourea
CID 7728683

Frequently Asked Questions

What is the IUPAC name of 1-[(3,5-dimethoxyphenyl)methylideneamino]-3-ethylthiourea?
The IUPAC name of 1-[(3,5-dimethoxyphenyl)methylideneamino]-3-ethylthiourea (CID 3582304) is 1-[(3,5-dimethoxyphenyl)methylideneamino]-3-ethylthiourea.
What is the SMILES notation for 1-[(3,5-dimethoxyphenyl)methylideneamino]-3-ethylthiourea?
The canonical SMILES for 1-[(3,5-dimethoxyphenyl)methylideneamino]-3-ethylthiourea is CCNC(=S)NN=Cc1cc(OC)cc(OC)c1.
What is the InChIKey of 1-[(3,5-dimethoxyphenyl)methylideneamino]-3-ethylthiourea?
The InChIKey is ALTNPSYUPISPEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O2S/c1-4-13-12(18)15-14-8-9-5-10(16-2)7-11(6-9)17-3/h5-8H,4H2,1-3H3,(H2,13,15,18).
What are the key properties of 1-[(3,5-dimethoxyphenyl)methylideneamino]-3-ethylthiourea?
1-[(3,5-dimethoxyphenyl)methylideneamino]-3-ethylthiourea has a molecular weight of 267.35 g/mol, XLogP of 1.52, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3,5-dimethoxyphenyl)methylideneamino]-3-ethylthiourea is sourced from PubChem (CID 3582304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).