1-(cycloheptylideneamino)-3-(3-morpholin-4-ium-4-ylpropyl)thiourea

C15H29N4OS+ — CID 9411326

IUPAC1-(cycloheptylideneamino)-3-(3-morpholin-4-ium-4-ylpropyl)thiourea
SMILESS=C(NCCC[NH+]1CCOCC1)NN=C1CCCCCC1
InChIInChI=1S/C15H28N4OS/c21-15(18-17-14-6-3-1-2-4-7-14)16-8-5-9-19-10-12-20-13-11-19/h1-13H2,(H2,16,18,21)/p+1
InChIKeyCLOXOKCEZIJOAS-UHFFFAOYSA-O
MW313.49 g/mol
LogP0.47
Rot. Bonds5

About 1-(cycloheptylideneamino)-3-(3-morpholin-4-ium-4-ylpropyl)thiourea

1-(cycloheptylideneamino)-3-(3-morpholin-4-ium-4-ylpropyl)thiourea (PubChem CID 9411326) has the molecular formula C15H29N4OS+ and a molecular weight of 313.49 g/mol. Its IUPAC name is 1-(cycloheptylideneamino)-3-(3-morpholin-4-ium-4-ylpropyl)thiourea.

Molecular Properties

Compound Name1-(cycloheptylideneamino)-3-(3-morpholin-4-ium-4-ylpropyl)thiourea
PubChem CID9411326
Molecular FormulaC15H29N4OS+
Molecular Weight313.49 g/mol
Exact Mass313.21
IUPAC Name1-(cycloheptylideneamino)-3-(3-morpholin-4-ium-4-ylpropyl)thiourea
SMILESS=C(NCCC[NH+]1CCOCC1)NN=C1CCCCCC1
InChIInChI=1S/C15H28N4OS/c21-15(18-17-14-6-3-1-2-4-7-14)16-8-5-9-19-10-12-20-13-11-19/h1-13H2,(H2,16,18,21)/p+1
InChIKeyCLOXOKCEZIJOAS-UHFFFAOYSA-O
XLogP0.47
TPSA50.09 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.49
LogP ≤ 50.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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-[(Z)-[(3S)-3-methylcyclohexylidene]amino]-3-(2-morpholin-4-ium-4-ylethyl)thiourea
CID 7934244
1-[(Z)-[(3R)-3-methylcyclohexylidene]amino]-3-(2-morpholin-4-ium-4-ylethyl)thiourea
CID 7934242
N-(3-morpholin-4-ium-4-ylpropyl)piperidine-1-carbothioamide
CID 7036892
1-(3-morpholin-4-ium-4-ylpropyl)-3-[(Z)-1-[4-(2-oxopyrrolidin-1-yl)phenyl]ethylideneamino]thiourea
CID 8979334
1-[(E)-[(E)-1,3-diphenylprop-2-enylidene]amino]-3-(3-morpholin-4-ium-4-ylpropyl)thiourea
CID 9411301
1-[(E)-(8-hydroxy-5-methyl-3,4-dihydro-2H-naphthalen-1-ylidene)amino]-3-(2-morpholin-4-ium-4-ylethyl)thiourea
CID 135689852
1-[(Z)-2,3-dihydrochromen-4-ylideneamino]-3-(2-morpholin-4-ium-4-ylethyl)thiourea
CID 8978926
4-methyl-N-(3-morpholin-4-ium-4-ylpropyl)-1,4-diazepan-4-ium-1-carbothioamide
CID 7004758
1-(3-morpholin-4-ium-4-ylpropyl)-3-[(Z)-(3-phenoxyphenyl)methylideneamino]thiourea
CID 9411414
1-(5-hydroxynaphthalen-1-yl)-3-(3-morpholin-4-ium-4-ylpropyl)thiourea
CID 8617117
1-(2-methylsulfanylphenyl)-3-(3-morpholin-4-ium-4-ylpropyl)thiourea
CID 8628012
1-(3-morpholin-4-ium-4-ylpropyl)-3-(3,4,5-trimethoxyphenyl)thiourea
CID 7392802

Frequently Asked Questions

What is the IUPAC name of 1-(cycloheptylideneamino)-3-(3-morpholin-4-ium-4-ylpropyl)thiourea?
The IUPAC name of 1-(cycloheptylideneamino)-3-(3-morpholin-4-ium-4-ylpropyl)thiourea (CID 9411326) is 1-(cycloheptylideneamino)-3-(3-morpholin-4-ium-4-ylpropyl)thiourea.
What is the SMILES notation for 1-(cycloheptylideneamino)-3-(3-morpholin-4-ium-4-ylpropyl)thiourea?
The canonical SMILES for 1-(cycloheptylideneamino)-3-(3-morpholin-4-ium-4-ylpropyl)thiourea is S=C(NCCC[NH+]1CCOCC1)NN=C1CCCCCC1.
What is the InChIKey of 1-(cycloheptylideneamino)-3-(3-morpholin-4-ium-4-ylpropyl)thiourea?
The InChIKey is CLOXOKCEZIJOAS-UHFFFAOYSA-O. The full InChI is InChI=1S/C15H28N4OS/c21-15(18-17-14-6-3-1-2-4-7-14)16-8-5-9-19-10-12-20-13-11-19/h1-13H2,(H2,16,18,21)/p+1.
What are the key properties of 1-(cycloheptylideneamino)-3-(3-morpholin-4-ium-4-ylpropyl)thiourea?
1-(cycloheptylideneamino)-3-(3-morpholin-4-ium-4-ylpropyl)thiourea has a molecular weight of 313.49 g/mol, XLogP of 0.47, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(cycloheptylideneamino)-3-(3-morpholin-4-ium-4-ylpropyl)thiourea is sourced from PubChem (CID 9411326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).