1-[(E)-[3-chloro-5-ethoxy-4-[2-(4-hexoxyphenoxy)ethoxy]phenyl]methylideneamino]-3-methylthiourea

C25H34ClN3O4S — CID 18552644

IUPAC1-[(E)-[3-chloro-5-ethoxy-4-[2-(4-hexoxyphenoxy)ethoxy]phenyl]methylideneamino]-3-methylthiourea
SMILESCCCCCCOc1ccc(OCCOc2c(Cl)cc(/C=N/NC(=S)NC)cc2OCC)cc1
InChIInChI=1S/C25H34ClN3O4S/c1-4-6-7-8-13-31-20-9-11-21(12-10-20)32-14-15-33-24-22(26)16-19(17-23(24)30-5-2)18-28-29-25(34)27-3/h9-12,16-18H,4-8,13-15H2,1-3H3,(H2,27,29,34)/b28-18+
InChIKeyCHXZEBIYPRTWKE-MTDXEUNCSA-N
MW508.08 g/mol
LogP5.58
Rot. Bonds15

About 1-[(E)-[3-chloro-5-ethoxy-4-[2-(4-hexoxyphenoxy)ethoxy]phenyl]methylideneamino]-3-methylthiourea

1-[(E)-[3-chloro-5-ethoxy-4-[2-(4-hexoxyphenoxy)ethoxy]phenyl]methylideneamino]-3-methylthiourea (PubChem CID 18552644) has the molecular formula C25H34ClN3O4S and a molecular weight of 508.08 g/mol. Its IUPAC name is 1-[(E)-[3-chloro-5-ethoxy-4-[2-(4-hexoxyphenoxy)ethoxy]phenyl]methylideneamino]-3-methylthiourea.

Molecular Properties

Compound Name1-[(E)-[3-chloro-5-ethoxy-4-[2-(4-hexoxyphenoxy)ethoxy]phenyl]methylideneamino]-3-methylthiourea
PubChem CID18552644
Molecular FormulaC25H34ClN3O4S
Molecular Weight508.08 g/mol
Exact Mass507.20
IUPAC Name1-[(E)-[3-chloro-5-ethoxy-4-[2-(4-hexoxyphenoxy)ethoxy]phenyl]methylideneamino]-3-methylthiourea
SMILESCCCCCCOc1ccc(OCCOc2c(Cl)cc(/C=N/NC(=S)NC)cc2OCC)cc1
InChIInChI=1S/C25H34ClN3O4S/c1-4-6-7-8-13-31-20-9-11-21(12-10-20)32-14-15-33-24-22(26)16-19(17-23(24)30-5-2)18-28-29-25(34)27-3/h9-12,16-18H,4-8,13-15H2,1-3H3,(H2,27,29,34)/b28-18+
InChIKeyCHXZEBIYPRTWKE-MTDXEUNCSA-N
XLogP5.58
TPSA73.34 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.08
LogP ≤ 55.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

1-[(E)-(3,5-dichloro-4-propoxyphenyl)methylideneamino]-3-methylthiourea
CID 110508385
1-[[3-bromo-4-[2-(3,4-dimethylphenoxy)ethoxy]-5-ethoxyphenyl]methylideneamino]-3-methylthiourea
CID 3648708
methyl N-[(Z)-[3-chloro-4-[3-(4-chlorophenoxy)propoxy]-5-ethoxyphenyl]methylideneamino]carbamate
CID 6300387
1-[[3-chloro-4-[2-(4-cyclohexylphenoxy)ethoxy]-5-ethoxyphenyl]methylideneamino]-3-prop-2-enylthiourea
CID 3307954
1-[(Z)-[3-ethoxy-4-[2-(4-fluorophenoxy)ethoxy]phenyl]methylideneamino]-3-methylthiourea
CID 9071284
1-[(4-hexoxy-3-methoxyphenyl)methylideneamino]-3-methylthiourea
CID 4159491
1-benzyl-3-[(Z)-(3-chloro-4,5-diethoxyphenyl)methylideneamino]thiourea
CID 110533003
1-[(3-chloro-5-ethoxy-4-methoxyphenyl)methylideneamino]-3-ethylthiourea
CID 3511527
1-[(Z)-(3-methoxy-4-pentoxyphenyl)methylideneamino]-3-methylthiourea
CID 6003195
N-[[3-chloro-5-ethoxy-4-[2-(4-ethylphenoxy)ethoxy]phenyl]methylidene]hydroxylamine
CID 22686275
1-[(E)-(3,4-diethoxyphenyl)methylideneamino]-3-methylthiourea
CID 48834861
N-[[3-chloro-4-[2-(4-chloro-3-methylphenoxy)ethoxy]-5-ethoxyphenyl]methylidene]hydroxylamine
CID 22684998

Frequently Asked Questions

What is the IUPAC name of 1-[(E)-[3-chloro-5-ethoxy-4-[2-(4-hexoxyphenoxy)ethoxy]phenyl]methylideneamino]-3-methylthiourea?
The IUPAC name of 1-[(E)-[3-chloro-5-ethoxy-4-[2-(4-hexoxyphenoxy)ethoxy]phenyl]methylideneamino]-3-methylthiourea (CID 18552644) is 1-[(E)-[3-chloro-5-ethoxy-4-[2-(4-hexoxyphenoxy)ethoxy]phenyl]methylideneamino]-3-methylthiourea.
What is the SMILES notation for 1-[(E)-[3-chloro-5-ethoxy-4-[2-(4-hexoxyphenoxy)ethoxy]phenyl]methylideneamino]-3-methylthiourea?
The canonical SMILES for 1-[(E)-[3-chloro-5-ethoxy-4-[2-(4-hexoxyphenoxy)ethoxy]phenyl]methylideneamino]-3-methylthiourea is CCCCCCOc1ccc(OCCOc2c(Cl)cc(/C=N/NC(=S)NC)cc2OCC)cc1.
What is the InChIKey of 1-[(E)-[3-chloro-5-ethoxy-4-[2-(4-hexoxyphenoxy)ethoxy]phenyl]methylideneamino]-3-methylthiourea?
The InChIKey is CHXZEBIYPRTWKE-MTDXEUNCSA-N. The full InChI is InChI=1S/C25H34ClN3O4S/c1-4-6-7-8-13-31-20-9-11-21(12-10-20)32-14-15-33-24-22(26)16-19(17-23(24)30-5-2)18-28-29-25(34)27-3/h9-12,16-18H,4-8,13-15H2,1-3H3,(H2,27,29,34)/b28-18+.
What are the key properties of 1-[(E)-[3-chloro-5-ethoxy-4-[2-(4-hexoxyphenoxy)ethoxy]phenyl]methylideneamino]-3-methylthiourea?
1-[(E)-[3-chloro-5-ethoxy-4-[2-(4-hexoxyphenoxy)ethoxy]phenyl]methylideneamino]-3-methylthiourea has a molecular weight of 508.08 g/mol, XLogP of 5.58, 15 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-[3-chloro-5-ethoxy-4-[2-(4-hexoxyphenoxy)ethoxy]phenyl]methylideneamino]-3-methylthiourea is sourced from PubChem (CID 18552644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).