1-[(Z)-(2,4-dimethoxyphenyl)methylideneamino]-3-(2-morpholin-4-ium-4-ylethyl)thiourea

C16H25N4O3S+ — CID 8002045

IUPAC1-[(Z)-(2,4-dimethoxyphenyl)methylideneamino]-3-(2-morpholin-4-ium-4-ylethyl)thiourea
SMILESCOc1ccc(/C=N\NC(=S)NCC[NH+]2CCOCC2)c(OC)c1
InChIInChI=1S/C16H24N4O3S/c1-21-14-4-3-13(15(11-14)22-2)12-18-19-16(24)17-5-6-20-7-9-23-10-8-20/h3-4,11-12H,5-10H2,1-2H3,(H2,17,19,24)/p+1/b18-12-
InChIKeyJZNPXXAOXNHORM-PDGQHHTCSA-O
MW353.47 g/mol
LogP-0.58
Rot. Bonds7

About 1-[(Z)-(2,4-dimethoxyphenyl)methylideneamino]-3-(2-morpholin-4-ium-4-ylethyl)thiourea

1-[(Z)-(2,4-dimethoxyphenyl)methylideneamino]-3-(2-morpholin-4-ium-4-ylethyl)thiourea (PubChem CID 8002045) has the molecular formula C16H25N4O3S+ and a molecular weight of 353.47 g/mol. Its IUPAC name is 1-[(Z)-(2,4-dimethoxyphenyl)methylideneamino]-3-(2-morpholin-4-ium-4-ylethyl)thiourea.

Molecular Properties

Compound Name1-[(Z)-(2,4-dimethoxyphenyl)methylideneamino]-3-(2-morpholin-4-ium-4-ylethyl)thiourea
PubChem CID8002045
Molecular FormulaC16H25N4O3S+
Molecular Weight353.47 g/mol
Exact Mass353.16
IUPAC Name1-[(Z)-(2,4-dimethoxyphenyl)methylideneamino]-3-(2-morpholin-4-ium-4-ylethyl)thiourea
SMILESCOc1ccc(/C=N\NC(=S)NCC[NH+]2CCOCC2)c(OC)c1
InChIInChI=1S/C16H24N4O3S/c1-21-14-4-3-13(15(11-14)22-2)12-18-19-16(24)17-5-6-20-7-9-23-10-8-20/h3-4,11-12H,5-10H2,1-2H3,(H2,17,19,24)/p+1/b18-12-
InChIKeyJZNPXXAOXNHORM-PDGQHHTCSA-O
XLogP-0.58
TPSA68.55 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.47
LogP ≤ 5-0.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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-[(2,4-dimethoxyphenyl)methylideneamino]-3-ethylthiourea
CID 3622824
1-[(E)-(2,4-dimethoxyphenyl)methylideneamino]-3-ethylthiourea
CID 7728702
1-[(Z)-(2,4-dichlorophenyl)methylideneamino]-3-(2-morpholin-4-ium-4-ylethyl)thiourea
CID 7934130
2,4-dimethoxy-N-(2-morpholin-4-ium-4-ylethyl)benzenecarbothioamide
CID 7332467
1-[(E)-1-(2-hydroxy-5-methoxyphenyl)ethylideneamino]-3-(2-morpholin-4-ium-4-ylethyl)thiourea
CID 135689874
N-ethyl-2-[2-methoxy-4-[(Z)-(2-morpholin-4-ium-4-ylethylcarbamothioylhydrazinylidene)methyl]phenoxy]acetamide
CID 7934102
1-[(E)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]-3-(2-morpholin-4-ium-4-ylethyl)thiourea
CID 135849463
1-[(E)-(3,4-dihydroxyphenyl)methylideneamino]-3-(2-morpholin-4-ium-4-ylethyl)thiourea
CID 135852452
1-[(Z)-(4-bromophenyl)methylideneamino]-3-(2-morpholin-4-ium-4-ylethyl)thiourea
CID 7934124
1-[(Z)-[2,5-dimethyl-1-(2-methylpropyl)pyrrol-3-yl]methylideneamino]-3-(2-morpholin-4-ium-4-ylethyl)thiourea
CID 7934096
1-(2-morpholin-4-ylethyl)-3-[(2,4,5-trimethoxyphenyl)methylideneamino]thiourea
CID 2369734
1-[(Z)-[5-[(1R,2S)-2-methylcyclopropyl]furan-2-yl]methylideneamino]-3-(2-morpholin-4-ium-4-ylethyl)thiourea
CID 9392607

Frequently Asked Questions

What is the IUPAC name of 1-[(Z)-(2,4-dimethoxyphenyl)methylideneamino]-3-(2-morpholin-4-ium-4-ylethyl)thiourea?
The IUPAC name of 1-[(Z)-(2,4-dimethoxyphenyl)methylideneamino]-3-(2-morpholin-4-ium-4-ylethyl)thiourea (CID 8002045) is 1-[(Z)-(2,4-dimethoxyphenyl)methylideneamino]-3-(2-morpholin-4-ium-4-ylethyl)thiourea.
What is the SMILES notation for 1-[(Z)-(2,4-dimethoxyphenyl)methylideneamino]-3-(2-morpholin-4-ium-4-ylethyl)thiourea?
The canonical SMILES for 1-[(Z)-(2,4-dimethoxyphenyl)methylideneamino]-3-(2-morpholin-4-ium-4-ylethyl)thiourea is COc1ccc(/C=N\NC(=S)NCC[NH+]2CCOCC2)c(OC)c1.
What is the InChIKey of 1-[(Z)-(2,4-dimethoxyphenyl)methylideneamino]-3-(2-morpholin-4-ium-4-ylethyl)thiourea?
The InChIKey is JZNPXXAOXNHORM-PDGQHHTCSA-O. The full InChI is InChI=1S/C16H24N4O3S/c1-21-14-4-3-13(15(11-14)22-2)12-18-19-16(24)17-5-6-20-7-9-23-10-8-20/h3-4,11-12H,5-10H2,1-2H3,(H2,17,19,24)/p+1/b18-12-.
What are the key properties of 1-[(Z)-(2,4-dimethoxyphenyl)methylideneamino]-3-(2-morpholin-4-ium-4-ylethyl)thiourea?
1-[(Z)-(2,4-dimethoxyphenyl)methylideneamino]-3-(2-morpholin-4-ium-4-ylethyl)thiourea has a molecular weight of 353.47 g/mol, XLogP of -0.58, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(Z)-(2,4-dimethoxyphenyl)methylideneamino]-3-(2-morpholin-4-ium-4-ylethyl)thiourea is sourced from PubChem (CID 8002045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).