[(4-ethoxy-3,5-dimethylphenyl)methylideneamino]thiourea

C12H17N3OS — CID 168534373

IUPAC[(4-ethoxy-3,5-dimethylphenyl)methylideneamino]thiourea
SMILESCCOc1c(C)cc(C=NNC(N)=S)cc1C
InChIInChI=1S/C12H17N3OS/c1-4-16-11-8(2)5-10(6-9(11)3)7-14-15-12(13)17/h5-7H,4H2,1-3H3,(H3,13,15,17)
InChIKeyNPZSQTFLOQXJKV-UHFFFAOYSA-N
MW251.35 g/mol
LogP1.87
Rot. Bonds4

About [(4-ethoxy-3,5-dimethylphenyl)methylideneamino]thiourea

[(4-ethoxy-3,5-dimethylphenyl)methylideneamino]thiourea (PubChem CID 168534373) has the molecular formula C12H17N3OS and a molecular weight of 251.35 g/mol. Its IUPAC name is [(4-ethoxy-3,5-dimethylphenyl)methylideneamino]thiourea.

Molecular Properties

Compound Name[(4-ethoxy-3,5-dimethylphenyl)methylideneamino]thiourea
PubChem CID168534373
Molecular FormulaC12H17N3OS
Molecular Weight251.35 g/mol
Exact Mass251.11
IUPAC Name[(4-ethoxy-3,5-dimethylphenyl)methylideneamino]thiourea
SMILESCCOc1c(C)cc(C=NNC(N)=S)cc1C
InChIInChI=1S/C12H17N3OS/c1-4-16-11-8(2)5-10(6-9(11)3)7-14-15-12(13)17/h5-7H,4H2,1-3H3,(H3,13,15,17)
InChIKeyNPZSQTFLOQXJKV-UHFFFAOYSA-N
XLogP1.87
TPSA59.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.35
LogP ≤ 51.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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

[(3,5-dimethyl-4-propoxyphenyl)methylideneamino]thiourea
CID 168535461
[(4-ethoxy-3,5-dimethylphenyl)methylideneamino]urea
CID 168531915
[(Z)-(3,4-diethoxyphenyl)methylideneamino]thiourea
CID 5354424
[(E)-(3-chloro-5-ethoxy-4-methoxyphenyl)methylideneamino]thiourea
CID 19617965
[(3-chloro-5-ethoxy-4-hydroxyphenyl)methylideneamino]thiourea
CID 4542145
[(E)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]thiourea
CID 135555015
ethyl 2-[2-bromo-4-[(carbamothioylhydrazinylidene)methyl]-6-ethoxyphenoxy]acetate
CID 168535693
[(4-butoxy-3-methylphenyl)methylideneamino]thiourea
CID 168534425
[(E)-(3-chloro-5-ethoxy-4-prop-2-enoxyphenyl)methylideneamino]thiourea
CID 19618018
[4-[(E)-(carbamothioylhydrazinylidene)methyl]-2-chloro-6-ethoxyphenyl] acetate
CID 19617998
[(Z)-(3,4,5-trimethoxyphenyl)methylideneamino]thiourea
CID 5398547
[(Z)-(5-bromo-2-ethoxy-3-iodophenyl)methylideneamino]thiourea
CID 5433168

Frequently Asked Questions

What is the IUPAC name of [(4-ethoxy-3,5-dimethylphenyl)methylideneamino]thiourea?
The IUPAC name of [(4-ethoxy-3,5-dimethylphenyl)methylideneamino]thiourea (CID 168534373) is [(4-ethoxy-3,5-dimethylphenyl)methylideneamino]thiourea.
What is the SMILES notation for [(4-ethoxy-3,5-dimethylphenyl)methylideneamino]thiourea?
The canonical SMILES for [(4-ethoxy-3,5-dimethylphenyl)methylideneamino]thiourea is CCOc1c(C)cc(C=NNC(N)=S)cc1C.
What is the InChIKey of [(4-ethoxy-3,5-dimethylphenyl)methylideneamino]thiourea?
The InChIKey is NPZSQTFLOQXJKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3OS/c1-4-16-11-8(2)5-10(6-9(11)3)7-14-15-12(13)17/h5-7H,4H2,1-3H3,(H3,13,15,17).
What are the key properties of [(4-ethoxy-3,5-dimethylphenyl)methylideneamino]thiourea?
[(4-ethoxy-3,5-dimethylphenyl)methylideneamino]thiourea has a molecular weight of 251.35 g/mol, XLogP of 1.87, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(4-ethoxy-3,5-dimethylphenyl)methylideneamino]thiourea is sourced from PubChem (CID 168534373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).