1-(2-morpholin-4-ium-4-ylethyl)-3-(pentan-3-ylideneamino)thiourea

C12H25N4OS+ — CID 7934182

IUPAC1-(2-morpholin-4-ium-4-ylethyl)-3-(pentan-3-ylideneamino)thiourea
SMILESCCC(CC)=NNC(=S)NCC[NH+]1CCOCC1
InChIInChI=1S/C12H24N4OS/c1-3-11(4-2)14-15-12(18)13-5-6-16-7-9-17-10-8-16/h3-10H2,1-2H3,(H2,13,15,18)/p+1
InChIKeyOEDPPNKJOSRBIA-UHFFFAOYSA-O
MW273.43 g/mol
LogP-0.46
Rot. Bonds6

About 1-(2-morpholin-4-ium-4-ylethyl)-3-(pentan-3-ylideneamino)thiourea

1-(2-morpholin-4-ium-4-ylethyl)-3-(pentan-3-ylideneamino)thiourea (PubChem CID 7934182) has the molecular formula C12H25N4OS+ and a molecular weight of 273.43 g/mol. Its IUPAC name is 1-(2-morpholin-4-ium-4-ylethyl)-3-(pentan-3-ylideneamino)thiourea.

Molecular Properties

Compound Name1-(2-morpholin-4-ium-4-ylethyl)-3-(pentan-3-ylideneamino)thiourea
PubChem CID7934182
Molecular FormulaC12H25N4OS+
Molecular Weight273.43 g/mol
Exact Mass273.17
IUPAC Name1-(2-morpholin-4-ium-4-ylethyl)-3-(pentan-3-ylideneamino)thiourea
SMILESCCC(CC)=NNC(=S)NCC[NH+]1CCOCC1
InChIInChI=1S/C12H24N4OS/c1-3-11(4-2)14-15-12(18)13-5-6-16-7-9-17-10-8-16/h3-10H2,1-2H3,(H2,13,15,18)/p+1
InChIKeyOEDPPNKJOSRBIA-UHFFFAOYSA-O
XLogP-0.46
TPSA50.09 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.43
LogP ≤ 5-0.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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-methyl-3-[(E)-[(2E)-2-(2-morpholin-4-ylethylcarbamothioylhydrazinylidene)ethylidene]amino]thiourea
CID 24952073
1-Methyl-3-[2-(2-morpholin-4-ylethylcarbamothioylhydrazinylidene)ethylideneamino]thiourea
CID 74371869
1-[(Z)-butan-2-ylideneamino]-3-(2-morpholin-4-ium-4-ylethyl)thiourea
CID 7934132
1-[(Z)-butan-2-ylideneamino]-3-(2-morpholin-4-ylethyl)thiourea
CID 7934133
1-[(4-Methylcyclohexylidene)amino]-3-(2-morpholin-4-ium-4-ylethyl)thiourea
CID 7934140
1-[(4-Methylcyclohexylidene)amino]-3-(2-morpholin-4-ylethyl)thiourea
CID 7934141
1-(Cycloheptylideneamino)-3-(2-morpholin-4-ium-4-ylethyl)thiourea
CID 7934144
1-(Cycloheptylideneamino)-3-(2-morpholin-4-ylethyl)thiourea
CID 7934145
1-(Cyclopentylideneamino)-3-(2-morpholin-4-ium-4-ylethyl)thiourea
CID 7934150
1-(Cyclopentylideneamino)-3-(2-morpholin-4-ylethyl)thiourea
CID 7934151
1-(2,6-Dimethylheptan-4-ylideneamino)-3-(2-morpholin-4-ium-4-ylethyl)thiourea
CID 7934164
1-(2,6-Dimethylheptan-4-ylideneamino)-3-(2-morpholin-4-ylethyl)thiourea
CID 7934165

Frequently Asked Questions

What is the IUPAC name of 1-(2-morpholin-4-ium-4-ylethyl)-3-(pentan-3-ylideneamino)thiourea?
The IUPAC name of 1-(2-morpholin-4-ium-4-ylethyl)-3-(pentan-3-ylideneamino)thiourea (CID 7934182) is 1-(2-morpholin-4-ium-4-ylethyl)-3-(pentan-3-ylideneamino)thiourea.
What is the SMILES notation for 1-(2-morpholin-4-ium-4-ylethyl)-3-(pentan-3-ylideneamino)thiourea?
The canonical SMILES for 1-(2-morpholin-4-ium-4-ylethyl)-3-(pentan-3-ylideneamino)thiourea is CCC(CC)=NNC(=S)NCC[NH+]1CCOCC1.
What is the InChIKey of 1-(2-morpholin-4-ium-4-ylethyl)-3-(pentan-3-ylideneamino)thiourea?
The InChIKey is OEDPPNKJOSRBIA-UHFFFAOYSA-O. The full InChI is InChI=1S/C12H24N4OS/c1-3-11(4-2)14-15-12(18)13-5-6-16-7-9-17-10-8-16/h3-10H2,1-2H3,(H2,13,15,18)/p+1.
What are the key properties of 1-(2-morpholin-4-ium-4-ylethyl)-3-(pentan-3-ylideneamino)thiourea?
1-(2-morpholin-4-ium-4-ylethyl)-3-(pentan-3-ylideneamino)thiourea has a molecular weight of 273.43 g/mol, XLogP of -0.46, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-morpholin-4-ium-4-ylethyl)-3-(pentan-3-ylideneamino)thiourea is sourced from PubChem (CID 7934182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).