[(Z)-[3-ethoxy-4-[2-(3-ethyl-5-methylphenoxy)ethoxy]phenyl]methylideneamino]thiourea

C21H27N3O3S — CID 6144098

IUPAC[(Z)-[3-ethoxy-4-[2-(3-ethyl-5-methylphenoxy)ethoxy]phenyl]methylideneamino]thiourea
SMILESCCOc1cc(/C=N\NC(N)=S)ccc1OCCOc1cc(C)cc(CC)c1
InChIInChI=1S/C21H27N3O3S/c1-4-16-10-15(3)11-18(12-16)26-8-9-27-19-7-6-17(13-20(19)25-5-2)14-23-24-21(22)28/h6-7,10-14H,4-5,8-9H2,1-3H3,(H3,22,24,28)/b23-14-
InChIKeyRRGMXCQRYWAFNG-UCQKPKSFSA-N
MW401.53 g/mol
LogP3.58
Rot. Bonds10

About [(Z)-[3-ethoxy-4-[2-(3-ethyl-5-methylphenoxy)ethoxy]phenyl]methylideneamino]thiourea

[(Z)-[3-ethoxy-4-[2-(3-ethyl-5-methylphenoxy)ethoxy]phenyl]methylideneamino]thiourea (PubChem CID 6144098) has the molecular formula C21H27N3O3S and a molecular weight of 401.53 g/mol. Its IUPAC name is [(Z)-[3-ethoxy-4-[2-(3-ethyl-5-methylphenoxy)ethoxy]phenyl]methylideneamino]thiourea.

Molecular Properties

Compound Name[(Z)-[3-ethoxy-4-[2-(3-ethyl-5-methylphenoxy)ethoxy]phenyl]methylideneamino]thiourea
PubChem CID6144098
Molecular FormulaC21H27N3O3S
Molecular Weight401.53 g/mol
Exact Mass401.18
IUPAC Name[(Z)-[3-ethoxy-4-[2-(3-ethyl-5-methylphenoxy)ethoxy]phenyl]methylideneamino]thiourea
SMILESCCOc1cc(/C=N\NC(N)=S)ccc1OCCOc1cc(C)cc(CC)c1
InChIInChI=1S/C21H27N3O3S/c1-4-16-10-15(3)11-18(12-16)26-8-9-27-19-7-6-17(13-20(19)25-5-2)14-23-24-21(22)28/h6-7,10-14H,4-5,8-9H2,1-3H3,(H3,22,24,28)/b23-14-
InChIKeyRRGMXCQRYWAFNG-UCQKPKSFSA-N
XLogP3.58
TPSA78.10 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.53
LogP ≤ 53.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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

[(Z)-(3,4-diethoxyphenyl)methylideneamino]thiourea
CID 5354424
[[2-[2-(3-ethyl-5-methylphenoxy)ethoxy]phenyl]methylideneamino]thiourea
CID 4669468
2-cyano-3-[3-ethoxy-4-[2-(3-ethyl-5-methylphenoxy)ethoxy]phenyl]prop-2-enamide
CID 3879516
[4-[(carbamothioylhydrazinylidene)methyl]-2-ethoxyphenyl] 4-methylbenzoate
CID 1002001
[(E)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]thiourea
CID 135555015
[[4-(difluoromethoxy)-3-ethoxyphenyl]methylideneamino]thiourea
CID 76872315
1-[(Z)-[3-ethoxy-4-[2-(4-fluorophenoxy)ethoxy]phenyl]methylideneamino]-3-methylthiourea
CID 9071284
1-[(E)-(3,4-diethoxyphenyl)methylideneamino]-3-methylthiourea
CID 48834861
[4-[(carbamothioylhydrazinylidene)methyl]-2-ethoxyphenyl] 4-methylbenzenesulfonate
CID 3544367
2-[2-ethoxy-4-[(E)-[[2-(3-ethyl-5-methylphenoxy)acetyl]hydrazinylidene]methyl]phenoxy]-N-(2-methoxyphenyl)acetamide
CID 126022481
[[4-[3-(4-chloro-3,5-dimethylphenoxy)propoxy]-3-ethoxyphenyl]methylideneamino]urea
CID 4692458
[(4-butoxy-3-methylphenyl)methylideneamino]thiourea
CID 168534425

Frequently Asked Questions

What is the IUPAC name of [(Z)-[3-ethoxy-4-[2-(3-ethyl-5-methylphenoxy)ethoxy]phenyl]methylideneamino]thiourea?
The IUPAC name of [(Z)-[3-ethoxy-4-[2-(3-ethyl-5-methylphenoxy)ethoxy]phenyl]methylideneamino]thiourea (CID 6144098) is [(Z)-[3-ethoxy-4-[2-(3-ethyl-5-methylphenoxy)ethoxy]phenyl]methylideneamino]thiourea.
What is the SMILES notation for [(Z)-[3-ethoxy-4-[2-(3-ethyl-5-methylphenoxy)ethoxy]phenyl]methylideneamino]thiourea?
The canonical SMILES for [(Z)-[3-ethoxy-4-[2-(3-ethyl-5-methylphenoxy)ethoxy]phenyl]methylideneamino]thiourea is CCOc1cc(/C=N\NC(N)=S)ccc1OCCOc1cc(C)cc(CC)c1.
What is the InChIKey of [(Z)-[3-ethoxy-4-[2-(3-ethyl-5-methylphenoxy)ethoxy]phenyl]methylideneamino]thiourea?
The InChIKey is RRGMXCQRYWAFNG-UCQKPKSFSA-N. The full InChI is InChI=1S/C21H27N3O3S/c1-4-16-10-15(3)11-18(12-16)26-8-9-27-19-7-6-17(13-20(19)25-5-2)14-23-24-21(22)28/h6-7,10-14H,4-5,8-9H2,1-3H3,(H3,22,24,28)/b23-14-.
What are the key properties of [(Z)-[3-ethoxy-4-[2-(3-ethyl-5-methylphenoxy)ethoxy]phenyl]methylideneamino]thiourea?
[(Z)-[3-ethoxy-4-[2-(3-ethyl-5-methylphenoxy)ethoxy]phenyl]methylideneamino]thiourea has a molecular weight of 401.53 g/mol, XLogP of 3.58, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-[3-ethoxy-4-[2-(3-ethyl-5-methylphenoxy)ethoxy]phenyl]methylideneamino]thiourea is sourced from PubChem (CID 6144098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).