1-ethyl-3-[[3-methoxy-4-[(4-methylphenyl)methoxy]-5-prop-2-enylphenyl]methylideneamino]thiourea

C22H27N3O2S — CID 4043593

IUPAC1-ethyl-3-[[3-methoxy-4-[(4-methylphenyl)methoxy]-5-prop-2-enylphenyl]methylideneamino]thiourea
SMILESC=CCc1cc(C=NNC(=S)NCC)cc(OC)c1OCc1ccc(C)cc1
InChIInChI=1S/C22H27N3O2S/c1-5-7-19-12-18(14-24-25-22(28)23-6-2)13-20(26-4)21(19)27-15-17-10-8-16(3)9-11-17/h5,8-14H,1,6-7,15H2,2-4H3,(H2,23,25,28)
InChIKeyHPPDTCZJARXQGF-UHFFFAOYSA-N
MW397.54 g/mol
LogP4.13
Rot. Bonds9

About 1-ethyl-3-[[3-methoxy-4-[(4-methylphenyl)methoxy]-5-prop-2-enylphenyl]methylideneamino]thiourea

1-ethyl-3-[[3-methoxy-4-[(4-methylphenyl)methoxy]-5-prop-2-enylphenyl]methylideneamino]thiourea (PubChem CID 4043593) has the molecular formula C22H27N3O2S and a molecular weight of 397.54 g/mol. Its IUPAC name is 1-ethyl-3-[[3-methoxy-4-[(4-methylphenyl)methoxy]-5-prop-2-enylphenyl]methylideneamino]thiourea.

Molecular Properties

Compound Name1-ethyl-3-[[3-methoxy-4-[(4-methylphenyl)methoxy]-5-prop-2-enylphenyl]methylideneamino]thiourea
PubChem CID4043593
Molecular FormulaC22H27N3O2S
Molecular Weight397.54 g/mol
Exact Mass397.18
IUPAC Name1-ethyl-3-[[3-methoxy-4-[(4-methylphenyl)methoxy]-5-prop-2-enylphenyl]methylideneamino]thiourea
SMILESC=CCc1cc(C=NNC(=S)NCC)cc(OC)c1OCc1ccc(C)cc1
InChIInChI=1S/C22H27N3O2S/c1-5-7-19-12-18(14-24-25-22(28)23-6-2)13-20(26-4)21(19)27-15-17-10-8-16(3)9-11-17/h5,8-14H,1,6-7,15H2,2-4H3,(H2,23,25,28)
InChIKeyHPPDTCZJARXQGF-UHFFFAOYSA-N
XLogP4.13
TPSA54.88 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.54
LogP ≤ 54.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', '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

2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-N-[(Z)-[3-methoxy-4-[(4-methylphenyl)methoxy]-5-prop-2-enylphenyl]methylideneamino]acetamide
CID 126234490
N-[(Z)-[3-ethoxy-4-[(4-methylphenyl)methoxy]-5-prop-2-enylphenyl]methylideneamino]-3-methoxynaphthalene-2-carboxamide
CID 126377691
1-ethyl-3-[(Z)-[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]thiourea
CID 6257137
5-bromo-7-iodo-N-[(Z)-[3-methoxy-4-[(4-methylphenyl)methoxy]-5-prop-2-enylphenyl]methylideneamino]-1-benzofuran-2-carboxamide
CID 126027455
1-ethyl-3-[[3-iodo-4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]thiourea
CID 5027216
(NZ)-N-[[4-[(4-fluorophenyl)methoxy]-3-methoxy-5-prop-2-enylphenyl]methylidene]hydroxylamine
CID 126081313
N-[(Z)-[4-[(4-bromophenyl)methoxy]-3-methoxy-5-prop-2-enylphenyl]methylideneamino]-4-chlorobenzamide
CID 126197488
1-[(Z)-[3-ethoxy-4-[(4-fluorophenyl)methoxy]-5-iodophenyl]methylideneamino]-3-ethylthiourea
CID 126378055
4-[[4-[(Z)-(ethylcarbamothioylhydrazinylidene)methyl]-2-methoxyphenoxy]methyl]benzoic acid
CID 6068565
1-[(3,4-dimethoxyphenyl)methylideneamino]-3-ethylthiourea
CID 4196371
N-[(Z)-[3-iodo-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]acetamide
CID 126018460
2-(4-chlorophenyl)sulfanyl-N-[(Z)-[3-ethoxy-4-[(4-methylphenyl)methoxy]-5-prop-2-enylphenyl]methylideneamino]acetamide
CID 126214291

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[[3-methoxy-4-[(4-methylphenyl)methoxy]-5-prop-2-enylphenyl]methylideneamino]thiourea?
The IUPAC name of 1-ethyl-3-[[3-methoxy-4-[(4-methylphenyl)methoxy]-5-prop-2-enylphenyl]methylideneamino]thiourea (CID 4043593) is 1-ethyl-3-[[3-methoxy-4-[(4-methylphenyl)methoxy]-5-prop-2-enylphenyl]methylideneamino]thiourea.
What is the SMILES notation for 1-ethyl-3-[[3-methoxy-4-[(4-methylphenyl)methoxy]-5-prop-2-enylphenyl]methylideneamino]thiourea?
The canonical SMILES for 1-ethyl-3-[[3-methoxy-4-[(4-methylphenyl)methoxy]-5-prop-2-enylphenyl]methylideneamino]thiourea is C=CCc1cc(C=NNC(=S)NCC)cc(OC)c1OCc1ccc(C)cc1.
What is the InChIKey of 1-ethyl-3-[[3-methoxy-4-[(4-methylphenyl)methoxy]-5-prop-2-enylphenyl]methylideneamino]thiourea?
The InChIKey is HPPDTCZJARXQGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N3O2S/c1-5-7-19-12-18(14-24-25-22(28)23-6-2)13-20(26-4)21(19)27-15-17-10-8-16(3)9-11-17/h5,8-14H,1,6-7,15H2,2-4H3,(H2,23,25,28).
What are the key properties of 1-ethyl-3-[[3-methoxy-4-[(4-methylphenyl)methoxy]-5-prop-2-enylphenyl]methylideneamino]thiourea?
1-ethyl-3-[[3-methoxy-4-[(4-methylphenyl)methoxy]-5-prop-2-enylphenyl]methylideneamino]thiourea has a molecular weight of 397.54 g/mol, XLogP of 4.13, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[[3-methoxy-4-[(4-methylphenyl)methoxy]-5-prop-2-enylphenyl]methylideneamino]thiourea is sourced from PubChem (CID 4043593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).