1-(3,4-dimethoxyphenyl)-3-[(E)-(3,5,5-trimethylcyclohex-2-en-1-ylidene)amino]thiourea

C18H25N3O2S — CID 8980300

IUPAC1-(3,4-dimethoxyphenyl)-3-[(E)-(3,5,5-trimethylcyclohex-2-en-1-ylidene)amino]thiourea
SMILESCOc1ccc(NC(=S)N/N=C2/C=C(C)CC(C)(C)C2)cc1OC
InChIInChI=1S/C18H25N3O2S/c1-12-8-14(11-18(2,3)10-12)20-21-17(24)19-13-6-7-15(22-4)16(9-13)23-5/h6-9H,10-11H2,1-5H3,(H2,19,21,24)/b20-14-
InChIKeyDOWLNJYGLUQJMF-ZHZULCJRSA-N
MW347.48 g/mol
LogP4.11
Rot. Bonds4

About 1-(3,4-dimethoxyphenyl)-3-[(E)-(3,5,5-trimethylcyclohex-2-en-1-ylidene)amino]thiourea

1-(3,4-dimethoxyphenyl)-3-[(E)-(3,5,5-trimethylcyclohex-2-en-1-ylidene)amino]thiourea (PubChem CID 8980300) has the molecular formula C18H25N3O2S and a molecular weight of 347.48 g/mol. Its IUPAC name is 1-(3,4-dimethoxyphenyl)-3-[(E)-(3,5,5-trimethylcyclohex-2-en-1-ylidene)amino]thiourea.

Molecular Properties

Compound Name1-(3,4-dimethoxyphenyl)-3-[(E)-(3,5,5-trimethylcyclohex-2-en-1-ylidene)amino]thiourea
PubChem CID8980300
Molecular FormulaC18H25N3O2S
Molecular Weight347.48 g/mol
Exact Mass347.17
IUPAC Name1-(3,4-dimethoxyphenyl)-3-[(E)-(3,5,5-trimethylcyclohex-2-en-1-ylidene)amino]thiourea
SMILESCOc1ccc(NC(=S)N/N=C2/C=C(C)CC(C)(C)C2)cc1OC
InChIInChI=1S/C18H25N3O2S/c1-12-8-14(11-18(2,3)10-12)20-21-17(24)19-13-6-7-15(22-4)16(9-13)23-5/h6-9H,10-11H2,1-5H3,(H2,19,21,24)/b20-14-
InChIKeyDOWLNJYGLUQJMF-ZHZULCJRSA-N
XLogP4.11
TPSA54.88 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.48
LogP ≤ 54.11
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-(3,4-dimethoxyphenyl)-3-[(3,4-dimethoxyphenyl)methylideneamino]thiourea
CID 3960208
3,4,5-trimethoxy-N-[(3,5,5-trimethylcyclohex-2-en-1-ylidene)amino]benzamide
CID 5201233
1-(3,4-dimethoxyphenyl)-3-[(Z)-(2,3,4-trimethoxyphenyl)methylideneamino]thiourea
CID 6079549
1-(3,4-dimethoxyphenyl)-3-(pyridin-4-ylmethylideneamino)thiourea
CID 5110693
1-(3,4-dimethoxyphenyl)-3-[(4-ethylphenyl)methylideneamino]thiourea
CID 3393672
1-(3,4-dimethoxyphenyl)-3-[1-(4-methoxyphenyl)ethylideneamino]thiourea
CID 3327700
1-[(4-bromophenyl)methylideneamino]-3-(3,4-dimethoxyphenyl)thiourea
CID 4592343
1-(3,4-dimethoxyphenyl)-3-[(4-phenylcyclohexylidene)amino]thiourea
CID 9216435
1-(3,4-dimethoxyphenyl)-3-[(Z)-(3-methoxy-2-propan-2-yloxyphenyl)methylideneamino]thiourea
CID 9216278
1-[(Z)-(2,4-difluorophenyl)methylideneamino]-3-(3,4-dimethoxyphenyl)thiourea
CID 6288766
1-(3,4-dimethoxyphenyl)-3-[(3-fluorophenyl)methylideneamino]thiourea
CID 4241730
1-(3,4-dimethoxyphenyl)-3-[(Z)-(2,5-dimethylphenyl)methylideneamino]thiourea
CID 7965224

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dimethoxyphenyl)-3-[(E)-(3,5,5-trimethylcyclohex-2-en-1-ylidene)amino]thiourea?
The IUPAC name of 1-(3,4-dimethoxyphenyl)-3-[(E)-(3,5,5-trimethylcyclohex-2-en-1-ylidene)amino]thiourea (CID 8980300) is 1-(3,4-dimethoxyphenyl)-3-[(E)-(3,5,5-trimethylcyclohex-2-en-1-ylidene)amino]thiourea.
What is the SMILES notation for 1-(3,4-dimethoxyphenyl)-3-[(E)-(3,5,5-trimethylcyclohex-2-en-1-ylidene)amino]thiourea?
The canonical SMILES for 1-(3,4-dimethoxyphenyl)-3-[(E)-(3,5,5-trimethylcyclohex-2-en-1-ylidene)amino]thiourea is COc1ccc(NC(=S)N/N=C2/C=C(C)CC(C)(C)C2)cc1OC.
What is the InChIKey of 1-(3,4-dimethoxyphenyl)-3-[(E)-(3,5,5-trimethylcyclohex-2-en-1-ylidene)amino]thiourea?
The InChIKey is DOWLNJYGLUQJMF-ZHZULCJRSA-N. The full InChI is InChI=1S/C18H25N3O2S/c1-12-8-14(11-18(2,3)10-12)20-21-17(24)19-13-6-7-15(22-4)16(9-13)23-5/h6-9H,10-11H2,1-5H3,(H2,19,21,24)/b20-14-.
What are the key properties of 1-(3,4-dimethoxyphenyl)-3-[(E)-(3,5,5-trimethylcyclohex-2-en-1-ylidene)amino]thiourea?
1-(3,4-dimethoxyphenyl)-3-[(E)-(3,5,5-trimethylcyclohex-2-en-1-ylidene)amino]thiourea has a molecular weight of 347.48 g/mol, XLogP of 4.11, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dimethoxyphenyl)-3-[(E)-(3,5,5-trimethylcyclohex-2-en-1-ylidene)amino]thiourea is sourced from PubChem (CID 8980300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).