1-[[5-chloro-2-[2-(3,4-dimethylphenoxy)ethoxy]phenyl]methylideneamino]-3-ethylthiourea

C20H24ClN3O2S — CID 2203820

IUPAC1-[[5-chloro-2-[2-(3,4-dimethylphenoxy)ethoxy]phenyl]methylideneamino]-3-ethylthiourea
SMILESCCNC(=S)NN=Cc1cc(Cl)ccc1OCCOc1ccc(C)c(C)c1
InChIInChI=1S/C20H24ClN3O2S/c1-4-22-20(27)24-23-13-16-12-17(21)6-8-19(16)26-10-9-25-18-7-5-14(2)15(3)11-18/h5-8,11-13H,4,9-10H2,1-3H3,(H2,22,24,27)
InChIKeyFKRPSAZSCNREIM-UHFFFAOYSA-N
MW405.95 g/mol
LogP4.23
Rot. Bonds8

About 1-[[5-chloro-2-[2-(3,4-dimethylphenoxy)ethoxy]phenyl]methylideneamino]-3-ethylthiourea

1-[[5-chloro-2-[2-(3,4-dimethylphenoxy)ethoxy]phenyl]methylideneamino]-3-ethylthiourea (PubChem CID 2203820) has the molecular formula C20H24ClN3O2S and a molecular weight of 405.95 g/mol. Its IUPAC name is 1-[[5-chloro-2-[2-(3,4-dimethylphenoxy)ethoxy]phenyl]methylideneamino]-3-ethylthiourea.

Molecular Properties

Compound Name1-[[5-chloro-2-[2-(3,4-dimethylphenoxy)ethoxy]phenyl]methylideneamino]-3-ethylthiourea
PubChem CID2203820
Molecular FormulaC20H24ClN3O2S
Molecular Weight405.95 g/mol
Exact Mass405.13
IUPAC Name1-[[5-chloro-2-[2-(3,4-dimethylphenoxy)ethoxy]phenyl]methylideneamino]-3-ethylthiourea
SMILESCCNC(=S)NN=Cc1cc(Cl)ccc1OCCOc1ccc(C)c(C)c1
InChIInChI=1S/C20H24ClN3O2S/c1-4-22-20(27)24-23-13-16-12-17(21)6-8-19(16)26-10-9-25-18-7-5-14(2)15(3)11-18/h5-8,11-13H,4,9-10H2,1-3H3,(H2,22,24,27)
InChIKeyFKRPSAZSCNREIM-UHFFFAOYSA-N
XLogP4.23
TPSA54.88 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.95
LogP ≤ 54.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-[(Z)-[2-[2-[4-[(2R)-butan-2-yl]phenoxy]ethoxy]-5-chlorophenyl]methylideneamino]-3-ethylthiourea
CID 40631999
1-[(E)-(2-chloro-4-nonoxyphenyl)methylideneamino]-3-ethylthiourea
CID 110508682
[[5-chloro-2-[3-(4-chloro-3-methylphenoxy)propoxy]phenyl]methylideneamino]urea
CID 3559416
ethyl N-[[5-chloro-2-[3-(4-chlorophenoxy)propoxy]phenyl]methylideneamino]carbamate
CID 5142623
1-[(2,4-dimethoxyphenyl)methylideneamino]-3-ethylthiourea
CID 3622824
1-[(E)-(2,4-dimethoxyphenyl)methylideneamino]-3-ethylthiourea
CID 7728702
[(Z)-(5-chloro-2-ethoxyphenyl)methylideneamino]thiourea
CID 5412812
1-[(5-bromo-2-prop-2-enoxyphenyl)methylideneamino]-3-ethylthiourea
CID 4547863
methyl N-[[5-chloro-2-[2-(3-methoxyphenoxy)ethoxy]phenyl]methylideneamino]carbamate
CID 3550779
N-[[2-[2-(3,4-dimethylphenoxy)ethoxy]-5-nitrophenyl]methylideneamino]acetamide
CID 3748909
1-[(E)-(5-chloro-2-hydroxyphenyl)methylideneamino]-3-(2-methoxyethyl)thiourea
CID 135689902
1-[(E)-(4-butoxyphenyl)methylideneamino]-3-ethylthiourea
CID 7728683

Frequently Asked Questions

What is the IUPAC name of 1-[[5-chloro-2-[2-(3,4-dimethylphenoxy)ethoxy]phenyl]methylideneamino]-3-ethylthiourea?
The IUPAC name of 1-[[5-chloro-2-[2-(3,4-dimethylphenoxy)ethoxy]phenyl]methylideneamino]-3-ethylthiourea (CID 2203820) is 1-[[5-chloro-2-[2-(3,4-dimethylphenoxy)ethoxy]phenyl]methylideneamino]-3-ethylthiourea.
What is the SMILES notation for 1-[[5-chloro-2-[2-(3,4-dimethylphenoxy)ethoxy]phenyl]methylideneamino]-3-ethylthiourea?
The canonical SMILES for 1-[[5-chloro-2-[2-(3,4-dimethylphenoxy)ethoxy]phenyl]methylideneamino]-3-ethylthiourea is CCNC(=S)NN=Cc1cc(Cl)ccc1OCCOc1ccc(C)c(C)c1.
What is the InChIKey of 1-[[5-chloro-2-[2-(3,4-dimethylphenoxy)ethoxy]phenyl]methylideneamino]-3-ethylthiourea?
The InChIKey is FKRPSAZSCNREIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24ClN3O2S/c1-4-22-20(27)24-23-13-16-12-17(21)6-8-19(16)26-10-9-25-18-7-5-14(2)15(3)11-18/h5-8,11-13H,4,9-10H2,1-3H3,(H2,22,24,27).
What are the key properties of 1-[[5-chloro-2-[2-(3,4-dimethylphenoxy)ethoxy]phenyl]methylideneamino]-3-ethylthiourea?
1-[[5-chloro-2-[2-(3,4-dimethylphenoxy)ethoxy]phenyl]methylideneamino]-3-ethylthiourea has a molecular weight of 405.95 g/mol, XLogP of 4.23, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[5-chloro-2-[2-(3,4-dimethylphenoxy)ethoxy]phenyl]methylideneamino]-3-ethylthiourea is sourced from PubChem (CID 2203820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).