[(4-ethoxy-2-methyl-5-propan-2-ylphenyl)methylideneamino]thiourea

C14H21N3OS — CID 168535289

IUPAC[(4-ethoxy-2-methyl-5-propan-2-ylphenyl)methylideneamino]thiourea
SMILESCCOc1cc(C)c(C=NNC(N)=S)cc1C(C)C
InChIInChI=1S/C14H21N3OS/c1-5-18-13-6-10(4)11(7-12(13)9(2)3)8-16-17-14(15)19/h6-9H,5H2,1-4H3,(H3,15,17,19)
InChIKeyNFEDNLFMDKOBEG-UHFFFAOYSA-N
MW279.41 g/mol
LogP2.68
Rot. Bonds5

About [(4-ethoxy-2-methyl-5-propan-2-ylphenyl)methylideneamino]thiourea

[(4-ethoxy-2-methyl-5-propan-2-ylphenyl)methylideneamino]thiourea (PubChem CID 168535289) has the molecular formula C14H21N3OS and a molecular weight of 279.41 g/mol. Its IUPAC name is [(4-ethoxy-2-methyl-5-propan-2-ylphenyl)methylideneamino]thiourea.

Molecular Properties

Compound Name[(4-ethoxy-2-methyl-5-propan-2-ylphenyl)methylideneamino]thiourea
PubChem CID168535289
Molecular FormulaC14H21N3OS
Molecular Weight279.41 g/mol
Exact Mass279.14
IUPAC Name[(4-ethoxy-2-methyl-5-propan-2-ylphenyl)methylideneamino]thiourea
SMILESCCOc1cc(C)c(C=NNC(N)=S)cc1C(C)C
InChIInChI=1S/C14H21N3OS/c1-5-18-13-6-10(4)11(7-12(13)9(2)3)8-16-17-14(15)19/h6-9H,5H2,1-4H3,(H3,15,17,19)
InChIKeyNFEDNLFMDKOBEG-UHFFFAOYSA-N
XLogP2.68
TPSA59.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.41
LogP ≤ 52.68
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

1-[(4-ethoxy-2-methyl-5-propan-2-ylphenyl)methylideneamino]-3-(2-methylphenyl)urea
CID 5148773
[(Z)-(5-chloro-2-ethoxyphenyl)methylideneamino]thiourea
CID 5412812
2-(4-chlorophenyl)sulfanyl-N-[(Z)-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)methylideneamino]acetamide
CID 126224801
2-[4-[(carbamothioylhydrazinylidene)methyl]-5-chloro-2-ethoxyphenoxy]acetic acid
CID 168535799
[(E)-(2,3-dibromo-5-ethoxy-4-hydroxyphenyl)methylideneamino]thiourea
CID 135851181
[3-[(carbamothioylhydrazinylidene)methyl]-4-ethoxyphenyl]boronic acid
CID 168535099
[(E)-(2-bromo-5-ethoxy-4-prop-2-enoxyphenyl)methylideneamino]thiourea
CID 19617604
[(4-ethoxy-3,5-dimethylphenyl)methylideneamino]thiourea
CID 168534373
[(Z)-(3,4-diethoxyphenyl)methylideneamino]thiourea
CID 5354424
methyl 4-[(carbamothioylhydrazinylidene)methyl]-3-ethoxybenzoate
CID 168535859
[(2-bromo-5-ethoxy-4-propoxyphenyl)methylideneamino]thiourea
CID 57360365
[(3-chloro-5-ethoxy-4-hydroxyphenyl)methylideneamino]thiourea
CID 4542145

Frequently Asked Questions

What is the IUPAC name of [(4-ethoxy-2-methyl-5-propan-2-ylphenyl)methylideneamino]thiourea?
The IUPAC name of [(4-ethoxy-2-methyl-5-propan-2-ylphenyl)methylideneamino]thiourea (CID 168535289) is [(4-ethoxy-2-methyl-5-propan-2-ylphenyl)methylideneamino]thiourea.
What is the SMILES notation for [(4-ethoxy-2-methyl-5-propan-2-ylphenyl)methylideneamino]thiourea?
The canonical SMILES for [(4-ethoxy-2-methyl-5-propan-2-ylphenyl)methylideneamino]thiourea is CCOc1cc(C)c(C=NNC(N)=S)cc1C(C)C.
What is the InChIKey of [(4-ethoxy-2-methyl-5-propan-2-ylphenyl)methylideneamino]thiourea?
The InChIKey is NFEDNLFMDKOBEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3OS/c1-5-18-13-6-10(4)11(7-12(13)9(2)3)8-16-17-14(15)19/h6-9H,5H2,1-4H3,(H3,15,17,19).
What are the key properties of [(4-ethoxy-2-methyl-5-propan-2-ylphenyl)methylideneamino]thiourea?
[(4-ethoxy-2-methyl-5-propan-2-ylphenyl)methylideneamino]thiourea has a molecular weight of 279.41 g/mol, XLogP of 2.68, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(4-ethoxy-2-methyl-5-propan-2-ylphenyl)methylideneamino]thiourea is sourced from PubChem (CID 168535289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).