1-[(E)-[2-(2-hexoxyphenyl)-2-oxoethylidene]amino]-3-(2-morpholin-4-ylethyl)thiourea

C21H32N4O3S — CID 110508445

IUPAC1-[(E)-[2-(2-hexoxyphenyl)-2-oxoethylidene]amino]-3-(2-morpholin-4-ylethyl)thiourea
SMILESCCCCCCOc1ccccc1C(=O)/C=N/NC(=S)NCCN1CCOCC1
InChIInChI=1S/C21H32N4O3S/c1-2-3-4-7-14-28-20-9-6-5-8-18(20)19(26)17-23-24-21(29)22-10-11-25-12-15-27-16-13-25/h5-6,8-9,17H,2-4,7,10-16H2,1H3,(H2,22,24,29)/b23-17+
InChIKeyHLVSGGJRYWDMJQ-HAVVHWLPSA-N
MW420.58 g/mol
LogP2.61
Rot. Bonds12

About 1-[(E)-[2-(2-hexoxyphenyl)-2-oxoethylidene]amino]-3-(2-morpholin-4-ylethyl)thiourea

1-[(E)-[2-(2-hexoxyphenyl)-2-oxoethylidene]amino]-3-(2-morpholin-4-ylethyl)thiourea (PubChem CID 110508445) has the molecular formula C21H32N4O3S and a molecular weight of 420.58 g/mol. Its IUPAC name is 1-[(E)-[2-(2-hexoxyphenyl)-2-oxoethylidene]amino]-3-(2-morpholin-4-ylethyl)thiourea.

Molecular Properties

Compound Name1-[(E)-[2-(2-hexoxyphenyl)-2-oxoethylidene]amino]-3-(2-morpholin-4-ylethyl)thiourea
PubChem CID110508445
Molecular FormulaC21H32N4O3S
Molecular Weight420.58 g/mol
Exact Mass420.22
IUPAC Name1-[(E)-[2-(2-hexoxyphenyl)-2-oxoethylidene]amino]-3-(2-morpholin-4-ylethyl)thiourea
SMILESCCCCCCOc1ccccc1C(=O)/C=N/NC(=S)NCCN1CCOCC1
InChIInChI=1S/C21H32N4O3S/c1-2-3-4-7-14-28-20-9-6-5-8-18(20)19(26)17-23-24-21(29)22-10-11-25-12-15-27-16-13-25/h5-6,8-9,17H,2-4,7,10-16H2,1H3,(H2,22,24,29)/b23-17+
InChIKeyHLVSGGJRYWDMJQ-HAVVHWLPSA-N
XLogP2.61
TPSA75.19 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.58
LogP ≤ 52.61
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-methoxy-2-propoxyphenyl)methylideneamino]-3-(2-morpholin-4-ylethyl)thiourea
CID 110508432
1-[(E)-(3-chloro-4-propoxyphenyl)methylideneamino]-3-(2-morpholin-4-ylethyl)thiourea
CID 110508469
4-[4-(2-butoxyphenoxy)butyl]morpholine;hydrochloride
CID 2993517
N-[(Z)-[2-(2-hexoxyphenyl)-2-oxoethylidene]amino]pyridine-3-carboxamide
CID 110510129
N-[(Z)-[2-(2-hexoxyphenyl)-2-oxoethylidene]amino]-2-sulfanylidene-1,3-dihydrobenzimidazole-5-carboxamide
CID 110522844
N-(3-morpholin-4-ylpropyl)-3-(2-octadecoxyphenyl)propanamide;hydrochloride
CID 18520283
2-butoxy-N-(2-morpholin-4-ylethyl)aniline
CID 54806988
(2E)-1-(2-hexoxyphenyl)-2-(pyridin-2-ylhydrazinylidene)ethanone
CID 110505608
N'-[(4-butoxyphenyl)methylideneamino]-N-(2-morpholin-4-ylethyl)oxamide
CID 5171028
4-methoxy-N-(2-morpholin-4-ylethyl)-3-pentoxybenzamide
CID 19363436
[2-methoxy-4-[(Z)-(2-morpholin-4-ylethylcarbamothioylhydrazinylidene)methyl]phenyl] 2-fluorobenzoate
CID 6251288
1-(3,4-dipropoxyphenyl)-3-(2-morpholin-4-ylethyl)thiourea
CID 8660334

Frequently Asked Questions

What is the IUPAC name of 1-[(E)-[2-(2-hexoxyphenyl)-2-oxoethylidene]amino]-3-(2-morpholin-4-ylethyl)thiourea?
The IUPAC name of 1-[(E)-[2-(2-hexoxyphenyl)-2-oxoethylidene]amino]-3-(2-morpholin-4-ylethyl)thiourea (CID 110508445) is 1-[(E)-[2-(2-hexoxyphenyl)-2-oxoethylidene]amino]-3-(2-morpholin-4-ylethyl)thiourea.
What is the SMILES notation for 1-[(E)-[2-(2-hexoxyphenyl)-2-oxoethylidene]amino]-3-(2-morpholin-4-ylethyl)thiourea?
The canonical SMILES for 1-[(E)-[2-(2-hexoxyphenyl)-2-oxoethylidene]amino]-3-(2-morpholin-4-ylethyl)thiourea is CCCCCCOc1ccccc1C(=O)/C=N/NC(=S)NCCN1CCOCC1.
What is the InChIKey of 1-[(E)-[2-(2-hexoxyphenyl)-2-oxoethylidene]amino]-3-(2-morpholin-4-ylethyl)thiourea?
The InChIKey is HLVSGGJRYWDMJQ-HAVVHWLPSA-N. The full InChI is InChI=1S/C21H32N4O3S/c1-2-3-4-7-14-28-20-9-6-5-8-18(20)19(26)17-23-24-21(29)22-10-11-25-12-15-27-16-13-25/h5-6,8-9,17H,2-4,7,10-16H2,1H3,(H2,22,24,29)/b23-17+.
What are the key properties of 1-[(E)-[2-(2-hexoxyphenyl)-2-oxoethylidene]amino]-3-(2-morpholin-4-ylethyl)thiourea?
1-[(E)-[2-(2-hexoxyphenyl)-2-oxoethylidene]amino]-3-(2-morpholin-4-ylethyl)thiourea has a molecular weight of 420.58 g/mol, XLogP of 2.61, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-[2-(2-hexoxyphenyl)-2-oxoethylidene]amino]-3-(2-morpholin-4-ylethyl)thiourea is sourced from PubChem (CID 110508445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).