N-ethyl-2-[2-methoxy-4-[(Z)-(2-morpholin-4-ium-4-ylethylcarbamothioylhydrazinylidene)methyl]phenoxy]acetamide

C19H30N5O4S+ — CID 7934102

IUPACN-ethyl-2-[2-methoxy-4-[(Z)-(2-morpholin-4-ium-4-ylethylcarbamothioylhydrazinylidene)methyl]phenoxy]acetamide
SMILESCCNC(=O)COc1ccc(/C=N\NC(=S)NCC[NH+]2CCOCC2)cc1OC
InChIInChI=1S/C19H29N5O4S/c1-3-20-18(25)14-28-16-5-4-15(12-17(16)26-2)13-22-23-19(29)21-6-7-24-8-10-27-11-9-24/h4-5,12-13H,3,6-11,14H2,1-2H3,(H,20,25)(H2,21,23,29)/p+1/b22-13-
InChIKeyFNDVAIBWYSQJEX-XKZIYDEJSA-O
MW424.55 g/mol
LogP-1.08
Rot. Bonds10

About N-ethyl-2-[2-methoxy-4-[(Z)-(2-morpholin-4-ium-4-ylethylcarbamothioylhydrazinylidene)methyl]phenoxy]acetamide

N-ethyl-2-[2-methoxy-4-[(Z)-(2-morpholin-4-ium-4-ylethylcarbamothioylhydrazinylidene)methyl]phenoxy]acetamide (PubChem CID 7934102) has the molecular formula C19H30N5O4S+ and a molecular weight of 424.55 g/mol. Its IUPAC name is N-ethyl-2-[2-methoxy-4-[(Z)-(2-morpholin-4-ium-4-ylethylcarbamothioylhydrazinylidene)methyl]phenoxy]acetamide.

Molecular Properties

Compound NameN-ethyl-2-[2-methoxy-4-[(Z)-(2-morpholin-4-ium-4-ylethylcarbamothioylhydrazinylidene)methyl]phenoxy]acetamide
PubChem CID7934102
Molecular FormulaC19H30N5O4S+
Molecular Weight424.55 g/mol
Exact Mass424.20
IUPAC NameN-ethyl-2-[2-methoxy-4-[(Z)-(2-morpholin-4-ium-4-ylethylcarbamothioylhydrazinylidene)methyl]phenoxy]acetamide
SMILESCCNC(=O)COc1ccc(/C=N\NC(=S)NCC[NH+]2CCOCC2)cc1OC
InChIInChI=1S/C19H29N5O4S/c1-3-20-18(25)14-28-16-5-4-15(12-17(16)26-2)13-22-23-19(29)21-6-7-24-8-10-27-11-9-24/h4-5,12-13H,3,6-11,14H2,1-2H3,(H,20,25)(H2,21,23,29)/p+1/b22-13-
InChIKeyFNDVAIBWYSQJEX-XKZIYDEJSA-O
XLogP-1.08
TPSA97.65 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.55
LogP ≤ 5-1.08
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'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-ethoxy-4-hydroxyphenyl)methylideneamino]-3-(2-morpholin-4-ium-4-ylethyl)thiourea
CID 135849463
methyl N-[(E)-[4-[2-(ethylamino)-2-oxoethoxy]-3-methoxyphenyl]methylideneamino]carbamate
CID 6910037
N-ethyl-2-[2-methoxy-4-[(E)-[(4-propan-2-ylphenyl)carbamothioylhydrazinylidene]methyl]phenoxy]acetamide
CID 18292993
1-[(E)-(3,4-dihydroxyphenyl)methylideneamino]-3-(2-morpholin-4-ium-4-ylethyl)thiourea
CID 135852452
1-[(3,4-dimethoxyphenyl)methylideneamino]-3-ethylthiourea
CID 4196371
1-[(Z)-(2,4-dimethoxyphenyl)methylideneamino]-3-(2-morpholin-4-ium-4-ylethyl)thiourea
CID 8002045
1-ethyl-3-[(E)-[3-methoxy-4-(2-methylpropoxy)phenyl]methylideneamino]thiourea
CID 6910783
1-[(Z)-(4-bromophenyl)methylideneamino]-3-(2-morpholin-4-ium-4-ylethyl)thiourea
CID 7934124
N-[(E)-[4-[2-(ethylamino)-2-oxoethoxy]-3-methoxyphenyl]methylideneamino]pyridine-4-carboxamide
CID 6909357
1-ethyl-3-[(E)-(3-methoxy-4-pentoxyphenyl)methylideneamino]thiourea
CID 7453846
4-(diethylamino)-N-[(Z)-[4-[2-(ethylamino)-2-oxoethoxy]-3-methoxyphenyl]methylideneamino]benzamide
CID 7928987
N-[(Z)-[4-[2-(ethylamino)-2-oxoethoxy]-3-methoxyphenyl]methylideneamino]-2-(4-methyl-1,3-thiazol-2-yl)acetamide
CID 9029913

Frequently Asked Questions

What is the IUPAC name of N-ethyl-2-[2-methoxy-4-[(Z)-(2-morpholin-4-ium-4-ylethylcarbamothioylhydrazinylidene)methyl]phenoxy]acetamide?
The IUPAC name of N-ethyl-2-[2-methoxy-4-[(Z)-(2-morpholin-4-ium-4-ylethylcarbamothioylhydrazinylidene)methyl]phenoxy]acetamide (CID 7934102) is N-ethyl-2-[2-methoxy-4-[(Z)-(2-morpholin-4-ium-4-ylethylcarbamothioylhydrazinylidene)methyl]phenoxy]acetamide.
What is the SMILES notation for N-ethyl-2-[2-methoxy-4-[(Z)-(2-morpholin-4-ium-4-ylethylcarbamothioylhydrazinylidene)methyl]phenoxy]acetamide?
The canonical SMILES for N-ethyl-2-[2-methoxy-4-[(Z)-(2-morpholin-4-ium-4-ylethylcarbamothioylhydrazinylidene)methyl]phenoxy]acetamide is CCNC(=O)COc1ccc(/C=N\NC(=S)NCC[NH+]2CCOCC2)cc1OC.
What is the InChIKey of N-ethyl-2-[2-methoxy-4-[(Z)-(2-morpholin-4-ium-4-ylethylcarbamothioylhydrazinylidene)methyl]phenoxy]acetamide?
The InChIKey is FNDVAIBWYSQJEX-XKZIYDEJSA-O. The full InChI is InChI=1S/C19H29N5O4S/c1-3-20-18(25)14-28-16-5-4-15(12-17(16)26-2)13-22-23-19(29)21-6-7-24-8-10-27-11-9-24/h4-5,12-13H,3,6-11,14H2,1-2H3,(H,20,25)(H2,21,23,29)/p+1/b22-13-.
What are the key properties of N-ethyl-2-[2-methoxy-4-[(Z)-(2-morpholin-4-ium-4-ylethylcarbamothioylhydrazinylidene)methyl]phenoxy]acetamide?
N-ethyl-2-[2-methoxy-4-[(Z)-(2-morpholin-4-ium-4-ylethylcarbamothioylhydrazinylidene)methyl]phenoxy]acetamide has a molecular weight of 424.55 g/mol, XLogP of -1.08, 10 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-2-[2-methoxy-4-[(Z)-(2-morpholin-4-ium-4-ylethylcarbamothioylhydrazinylidene)methyl]phenoxy]acetamide is sourced from PubChem (CID 7934102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).