[2-methoxy-4-[(Z)-(3-morpholin-4-ylpropylcarbamothioylhydrazinylidene)methyl]phenyl] cyclopropanecarboxylate

C20H28N4O4S — CID 9411660

IUPAC[2-methoxy-4-[(Z)-(3-morpholin-4-ylpropylcarbamothioylhydrazinylidene)methyl]phenyl] cyclopropanecarboxylate
SMILESCOc1cc(/C=N\NC(=S)NCCCN2CCOCC2)ccc1OC(=O)C1CC1
InChIInChI=1S/C20H28N4O4S/c1-26-18-13-15(3-6-17(18)28-19(25)16-4-5-16)14-22-23-20(29)21-7-2-8-24-9-11-27-12-10-24/h3,6,13-14,16H,2,4-5,7-12H2,1H3,(H2,21,23,29)/b22-14-
InChIKeyHIKVPNXWVPAQAG-HMAPJEAMSA-N
MW420.54 g/mol
LogP1.53
Rot. Bonds9

About [2-methoxy-4-[(Z)-(3-morpholin-4-ylpropylcarbamothioylhydrazinylidene)methyl]phenyl] cyclopropanecarboxylate

[2-methoxy-4-[(Z)-(3-morpholin-4-ylpropylcarbamothioylhydrazinylidene)methyl]phenyl] cyclopropanecarboxylate (PubChem CID 9411660) has the molecular formula C20H28N4O4S and a molecular weight of 420.54 g/mol. Its IUPAC name is [2-methoxy-4-[(Z)-(3-morpholin-4-ylpropylcarbamothioylhydrazinylidene)methyl]phenyl] cyclopropanecarboxylate.

Molecular Properties

Compound Name[2-methoxy-4-[(Z)-(3-morpholin-4-ylpropylcarbamothioylhydrazinylidene)methyl]phenyl] cyclopropanecarboxylate
PubChem CID9411660
Molecular FormulaC20H28N4O4S
Molecular Weight420.54 g/mol
Exact Mass420.18
IUPAC Name[2-methoxy-4-[(Z)-(3-morpholin-4-ylpropylcarbamothioylhydrazinylidene)methyl]phenyl] cyclopropanecarboxylate
SMILESCOc1cc(/C=N\NC(=S)NCCCN2CCOCC2)ccc1OC(=O)C1CC1
InChIInChI=1S/C20H28N4O4S/c1-26-18-13-15(3-6-17(18)28-19(25)16-4-5-16)14-22-23-20(29)21-7-2-8-24-9-11-27-12-10-24/h3,6,13-14,16H,2,4-5,7-12H2,1H3,(H2,21,23,29)/b22-14-
InChIKeyHIKVPNXWVPAQAG-HMAPJEAMSA-N
XLogP1.53
TPSA84.42 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.54
LogP ≤ 51.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

1-[(Z)-[4-(difluoromethoxy)-3-methoxyphenyl]methylideneamino]-3-(3-morpholin-4-ylpropyl)thiourea
CID 9411675
1-(3-morpholin-4-ylpropyl)-3-[(Z)-(3,4,5-trimethoxyphenyl)methylideneamino]thiourea
CID 9411247
[2-methoxy-4-[(2-morpholin-4-ylethylcarbamothioylhydrazinylidene)methyl]phenyl] furan-2-carboxylate
CID 5235420
[2-methoxy-4-[(Z)-(2-morpholin-4-ylethylcarbamothioylhydrazinylidene)methyl]phenyl] 2-fluorobenzoate
CID 6251288
1-[(Z)-(3,4-dichlorophenyl)methylideneamino]-3-(3-morpholin-4-ylpropyl)thiourea
CID 9411374
[4-[(Z)-(cyclopropanecarbonylhydrazinylidene)methyl]-2-methoxyphenyl] cyclopropanecarboxylate
CID 9234824
[2-methoxy-4-[(Z)-[[(1R,2R)-2-methylcyclohexyl]carbamothioylhydrazinylidene]methyl]phenyl] cyclopropanecarboxylate
CID 9122345
1-(2-morpholin-4-ylethyl)-3-[(2,4,5-trimethoxyphenyl)methylideneamino]thiourea
CID 2369734
1-[(E)-(2,3-dibromo-4,5-dimethoxyphenyl)methylideneamino]-3-(3-morpholin-4-ylpropyl)thiourea
CID 162667099
(E)-3-(3,4-dimethoxyphenyl)-N-(3-morpholin-4-ylpropyl)prop-2-enamide
CID 2318345
1-[(Z)-1-(3,4-dimethoxyphenyl)ethylideneamino]-3-(3-morpholin-4-ylpropyl)thiourea
CID 9411591
[[3-methoxy-4-(2-morpholin-4-ylethoxy)phenyl]methylideneamino]urea
CID 168532539

Frequently Asked Questions

What is the IUPAC name of [2-methoxy-4-[(Z)-(3-morpholin-4-ylpropylcarbamothioylhydrazinylidene)methyl]phenyl] cyclopropanecarboxylate?
The IUPAC name of [2-methoxy-4-[(Z)-(3-morpholin-4-ylpropylcarbamothioylhydrazinylidene)methyl]phenyl] cyclopropanecarboxylate (CID 9411660) is [2-methoxy-4-[(Z)-(3-morpholin-4-ylpropylcarbamothioylhydrazinylidene)methyl]phenyl] cyclopropanecarboxylate.
What is the SMILES notation for [2-methoxy-4-[(Z)-(3-morpholin-4-ylpropylcarbamothioylhydrazinylidene)methyl]phenyl] cyclopropanecarboxylate?
The canonical SMILES for [2-methoxy-4-[(Z)-(3-morpholin-4-ylpropylcarbamothioylhydrazinylidene)methyl]phenyl] cyclopropanecarboxylate is COc1cc(/C=N\NC(=S)NCCCN2CCOCC2)ccc1OC(=O)C1CC1.
What is the InChIKey of [2-methoxy-4-[(Z)-(3-morpholin-4-ylpropylcarbamothioylhydrazinylidene)methyl]phenyl] cyclopropanecarboxylate?
The InChIKey is HIKVPNXWVPAQAG-HMAPJEAMSA-N. The full InChI is InChI=1S/C20H28N4O4S/c1-26-18-13-15(3-6-17(18)28-19(25)16-4-5-16)14-22-23-20(29)21-7-2-8-24-9-11-27-12-10-24/h3,6,13-14,16H,2,4-5,7-12H2,1H3,(H2,21,23,29)/b22-14-.
What are the key properties of [2-methoxy-4-[(Z)-(3-morpholin-4-ylpropylcarbamothioylhydrazinylidene)methyl]phenyl] cyclopropanecarboxylate?
[2-methoxy-4-[(Z)-(3-morpholin-4-ylpropylcarbamothioylhydrazinylidene)methyl]phenyl] cyclopropanecarboxylate has a molecular weight of 420.54 g/mol, XLogP of 1.53, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-methoxy-4-[(Z)-(3-morpholin-4-ylpropylcarbamothioylhydrazinylidene)methyl]phenyl] cyclopropanecarboxylate is sourced from PubChem (CID 9411660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).