1-[(Z)-butan-2-ylideneamino]-3-(2-morpholin-4-ium-4-ylethyl)thiourea

C11H23N4OS+ — CID 7934132

IUPAC1-[(Z)-butan-2-ylideneamino]-3-(2-morpholin-4-ium-4-ylethyl)thiourea
SMILESCC/C(C)=N\NC(=S)NCC[NH+]1CCOCC1
InChIInChI=1S/C11H22N4OS/c1-3-10(2)13-14-11(17)12-4-5-15-6-8-16-9-7-15/h3-9H2,1-2H3,(H2,12,14,17)/p+1/b13-10-
InChIKeyDSQMTMKZCXXPOM-RAXLEYEMSA-O
MW259.40 g/mol
LogP-0.85
Rot. Bonds5

About 1-[(Z)-butan-2-ylideneamino]-3-(2-morpholin-4-ium-4-ylethyl)thiourea

1-[(Z)-butan-2-ylideneamino]-3-(2-morpholin-4-ium-4-ylethyl)thiourea (PubChem CID 7934132) has the molecular formula C11H23N4OS+ and a molecular weight of 259.40 g/mol. Its IUPAC name is 1-[(Z)-butan-2-ylideneamino]-3-(2-morpholin-4-ium-4-ylethyl)thiourea.

Molecular Properties

Compound Name1-[(Z)-butan-2-ylideneamino]-3-(2-morpholin-4-ium-4-ylethyl)thiourea
PubChem CID7934132
Molecular FormulaC11H23N4OS+
Molecular Weight259.40 g/mol
Exact Mass259.16
IUPAC Name1-[(Z)-butan-2-ylideneamino]-3-(2-morpholin-4-ium-4-ylethyl)thiourea
SMILESCC/C(C)=N\NC(=S)NCC[NH+]1CCOCC1
InChIInChI=1S/C11H22N4OS/c1-3-10(2)13-14-11(17)12-4-5-15-6-8-16-9-7-15/h3-9H2,1-2H3,(H2,12,14,17)/p+1/b13-10-
InChIKeyDSQMTMKZCXXPOM-RAXLEYEMSA-O
XLogP-0.85
TPSA50.09 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.40
LogP ≤ 5-0.85
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
dimethyl-[(1S)-1-[4-(2-morpholin-4-ium-4-ylethyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]propyl]azanium
CID 7063396
dimethyl-[(1R)-1-[4-(2-morpholin-4-ium-4-ylethyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]propyl]azanium
CID 7063398
4-ethyl-3-(morpholin-4-ium-4-ylmethyl)-1H-1,2,4-triazole-5-thione
CID 7596699
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

Frequently Asked Questions

What is the IUPAC name of 1-[(Z)-butan-2-ylideneamino]-3-(2-morpholin-4-ium-4-ylethyl)thiourea?
The IUPAC name of 1-[(Z)-butan-2-ylideneamino]-3-(2-morpholin-4-ium-4-ylethyl)thiourea (CID 7934132) is 1-[(Z)-butan-2-ylideneamino]-3-(2-morpholin-4-ium-4-ylethyl)thiourea.
What is the SMILES notation for 1-[(Z)-butan-2-ylideneamino]-3-(2-morpholin-4-ium-4-ylethyl)thiourea?
The canonical SMILES for 1-[(Z)-butan-2-ylideneamino]-3-(2-morpholin-4-ium-4-ylethyl)thiourea is CC/C(C)=N\NC(=S)NCC[NH+]1CCOCC1.
What is the InChIKey of 1-[(Z)-butan-2-ylideneamino]-3-(2-morpholin-4-ium-4-ylethyl)thiourea?
The InChIKey is DSQMTMKZCXXPOM-RAXLEYEMSA-O. The full InChI is InChI=1S/C11H22N4OS/c1-3-10(2)13-14-11(17)12-4-5-15-6-8-16-9-7-15/h3-9H2,1-2H3,(H2,12,14,17)/p+1/b13-10-.
What are the key properties of 1-[(Z)-butan-2-ylideneamino]-3-(2-morpholin-4-ium-4-ylethyl)thiourea?
1-[(Z)-butan-2-ylideneamino]-3-(2-morpholin-4-ium-4-ylethyl)thiourea has a molecular weight of 259.40 g/mol, XLogP of -0.85, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(Z)-butan-2-ylideneamino]-3-(2-morpholin-4-ium-4-ylethyl)thiourea is sourced from PubChem (CID 7934132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).