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

C11H22N4OS — CID 7934133

IUPAC1-[(Z)-butan-2-ylideneamino]-3-(2-morpholin-4-ylethyl)thiourea
SMILESCC/C(C)=N\NC(=S)NCCN1CCOCC1
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)/b13-10-
InChIKeyDSQMTMKZCXXPOM-RAXLEYEMSA-N
MW258.39 g/mol
LogP0.57
Rot. Bonds5

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

1-[(Z)-butan-2-ylideneamino]-3-(2-morpholin-4-ylethyl)thiourea (PubChem CID 7934133) has the molecular formula C11H22N4OS and a molecular weight of 258.39 g/mol. Its IUPAC name is 1-[(Z)-butan-2-ylideneamino]-3-(2-morpholin-4-ylethyl)thiourea.

Molecular Properties

Compound Name1-[(Z)-butan-2-ylideneamino]-3-(2-morpholin-4-ylethyl)thiourea
PubChem CID7934133
Molecular FormulaC11H22N4OS
Molecular Weight258.39 g/mol
Exact Mass258.15
IUPAC Name1-[(Z)-butan-2-ylideneamino]-3-(2-morpholin-4-ylethyl)thiourea
SMILESCC/C(C)=N\NC(=S)NCCN1CCOCC1
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)/b13-10-
InChIKeyDSQMTMKZCXXPOM-RAXLEYEMSA-N
XLogP0.57
TPSA48.89 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.39
LogP ≤ 50.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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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Frequently Asked Questions

What is the IUPAC name of 1-[(Z)-butan-2-ylideneamino]-3-(2-morpholin-4-ylethyl)thiourea?
The IUPAC name of 1-[(Z)-butan-2-ylideneamino]-3-(2-morpholin-4-ylethyl)thiourea (CID 7934133) is 1-[(Z)-butan-2-ylideneamino]-3-(2-morpholin-4-ylethyl)thiourea.
What is the SMILES notation for 1-[(Z)-butan-2-ylideneamino]-3-(2-morpholin-4-ylethyl)thiourea?
The canonical SMILES for 1-[(Z)-butan-2-ylideneamino]-3-(2-morpholin-4-ylethyl)thiourea is CC/C(C)=N\NC(=S)NCCN1CCOCC1.
What is the InChIKey of 1-[(Z)-butan-2-ylideneamino]-3-(2-morpholin-4-ylethyl)thiourea?
The InChIKey is DSQMTMKZCXXPOM-RAXLEYEMSA-N. 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)/b13-10-.
What are the key properties of 1-[(Z)-butan-2-ylideneamino]-3-(2-morpholin-4-ylethyl)thiourea?
1-[(Z)-butan-2-ylideneamino]-3-(2-morpholin-4-ylethyl)thiourea has a molecular weight of 258.39 g/mol, XLogP of 0.57, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(Z)-butan-2-ylideneamino]-3-(2-morpholin-4-ylethyl)thiourea is sourced from PubChem (CID 7934133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).