1-(2,6-dimethylheptan-4-ylideneamino)-3-(2-morpholin-4-ium-4-ylethyl)thiourea

C16H33N4OS+ — CID 7934164

IUPAC1-(2,6-dimethylheptan-4-ylideneamino)-3-(2-morpholin-4-ium-4-ylethyl)thiourea
SMILESCC(C)CC(CC(C)C)=NNC(=S)NCC[NH+]1CCOCC1
InChIInChI=1S/C16H32N4OS/c1-13(2)11-15(12-14(3)4)18-19-16(22)17-5-6-20-7-9-21-10-8-20/h13-14H,5-12H2,1-4H3,(H2,17,19,22)/p+1
InChIKeyQVACCQIFQIFWPO-UHFFFAOYSA-O
MW329.53 g/mol
LogP0.81
Rot. Bonds8

About 1-(2,6-dimethylheptan-4-ylideneamino)-3-(2-morpholin-4-ium-4-ylethyl)thiourea

1-(2,6-dimethylheptan-4-ylideneamino)-3-(2-morpholin-4-ium-4-ylethyl)thiourea (PubChem CID 7934164) has the molecular formula C16H33N4OS+ and a molecular weight of 329.53 g/mol. Its IUPAC name is 1-(2,6-dimethylheptan-4-ylideneamino)-3-(2-morpholin-4-ium-4-ylethyl)thiourea.

Molecular Properties

Compound Name1-(2,6-dimethylheptan-4-ylideneamino)-3-(2-morpholin-4-ium-4-ylethyl)thiourea
PubChem CID7934164
Molecular FormulaC16H33N4OS+
Molecular Weight329.53 g/mol
Exact Mass329.24
IUPAC Name1-(2,6-dimethylheptan-4-ylideneamino)-3-(2-morpholin-4-ium-4-ylethyl)thiourea
SMILESCC(C)CC(CC(C)C)=NNC(=S)NCC[NH+]1CCOCC1
InChIInChI=1S/C16H32N4OS/c1-13(2)11-15(12-14(3)4)18-19-16(22)17-5-6-20-7-9-21-10-8-20/h13-14H,5-12H2,1-4H3,(H2,17,19,22)/p+1
InChIKeyQVACCQIFQIFWPO-UHFFFAOYSA-O
XLogP0.81
TPSA50.09 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.53
LogP ≤ 50.81
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-[(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-(2,6-Dimethylheptan-4-ylideneamino)-3-(2-morpholin-4-ylethyl)thiourea
CID 7934165
1-(2-Morpholin-4-ium-4-ylethyl)-3-(pentan-3-ylideneamino)thiourea
CID 7934182
1-(2-Morpholin-4-ylethyl)-3-(pentan-3-ylideneamino)thiourea
CID 7934183
1-[(4-Tert-butylcyclohexylidene)amino]-3-(2-morpholin-4-ium-4-ylethyl)thiourea
CID 7934198
1-[(4-Tert-butylcyclohexylidene)amino]-3-(2-morpholin-4-ylethyl)thiourea
CID 7934199
1-[(Z)-[(2R)-2-methylcyclohexylidene]amino]-3-(2-morpholin-4-ium-4-ylethyl)thiourea
CID 7934224

Frequently Asked Questions

What is the IUPAC name of 1-(2,6-dimethylheptan-4-ylideneamino)-3-(2-morpholin-4-ium-4-ylethyl)thiourea?
The IUPAC name of 1-(2,6-dimethylheptan-4-ylideneamino)-3-(2-morpholin-4-ium-4-ylethyl)thiourea (CID 7934164) is 1-(2,6-dimethylheptan-4-ylideneamino)-3-(2-morpholin-4-ium-4-ylethyl)thiourea.
What is the SMILES notation for 1-(2,6-dimethylheptan-4-ylideneamino)-3-(2-morpholin-4-ium-4-ylethyl)thiourea?
The canonical SMILES for 1-(2,6-dimethylheptan-4-ylideneamino)-3-(2-morpholin-4-ium-4-ylethyl)thiourea is CC(C)CC(CC(C)C)=NNC(=S)NCC[NH+]1CCOCC1.
What is the InChIKey of 1-(2,6-dimethylheptan-4-ylideneamino)-3-(2-morpholin-4-ium-4-ylethyl)thiourea?
The InChIKey is QVACCQIFQIFWPO-UHFFFAOYSA-O. The full InChI is InChI=1S/C16H32N4OS/c1-13(2)11-15(12-14(3)4)18-19-16(22)17-5-6-20-7-9-21-10-8-20/h13-14H,5-12H2,1-4H3,(H2,17,19,22)/p+1.
What are the key properties of 1-(2,6-dimethylheptan-4-ylideneamino)-3-(2-morpholin-4-ium-4-ylethyl)thiourea?
1-(2,6-dimethylheptan-4-ylideneamino)-3-(2-morpholin-4-ium-4-ylethyl)thiourea has a molecular weight of 329.53 g/mol, XLogP of 0.81, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,6-dimethylheptan-4-ylideneamino)-3-(2-morpholin-4-ium-4-ylethyl)thiourea is sourced from PubChem (CID 7934164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).