[(Z)-6-methylhept-5-en-2-ylideneamino]thiourea

C9H17N3S — CID 44563967

IUPAC[(Z)-6-methylhept-5-en-2-ylideneamino]thiourea
SMILESCC(C)=CCC/C(C)=N\NC(N)=S
InChIInChI=1S/C9H17N3S/c1-7(2)5-4-6-8(3)11-12-9(10)13/h5H,4,6H2,1-3H3,(H3,10,12,13)/b11-8-
InChIKeyMDDJYQOHEMHCIN-FLIBITNWSA-N
MW199.32 g/mol
LogP1.94
Rot. Bonds4

About [(Z)-6-methylhept-5-en-2-ylideneamino]thiourea

[(Z)-6-methylhept-5-en-2-ylideneamino]thiourea (PubChem CID 44563967) has the molecular formula C9H17N3S and a molecular weight of 199.32 g/mol. Its IUPAC name is [(Z)-6-methylhept-5-en-2-ylideneamino]thiourea.

Molecular Properties

Compound Name[(Z)-6-methylhept-5-en-2-ylideneamino]thiourea
PubChem CID44563967
Molecular FormulaC9H17N3S
Molecular Weight199.32 g/mol
Exact Mass199.11
IUPAC Name[(Z)-6-methylhept-5-en-2-ylideneamino]thiourea
SMILESCC(C)=CCC/C(C)=N\NC(N)=S
InChIInChI=1S/C9H17N3S/c1-7(2)5-4-6-8(3)11-12-9(10)13/h5H,4,6H2,1-3H3,(H3,10,12,13)/b11-8-
InChIKeyMDDJYQOHEMHCIN-FLIBITNWSA-N
XLogP1.94
TPSA50.41 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.32
LogP ≤ 51.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', '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 [(Z)-6-methylhept-5-en-2-ylideneamino]thiourea?
The IUPAC name of [(Z)-6-methylhept-5-en-2-ylideneamino]thiourea (CID 44563967) is [(Z)-6-methylhept-5-en-2-ylideneamino]thiourea.
What is the SMILES notation for [(Z)-6-methylhept-5-en-2-ylideneamino]thiourea?
The canonical SMILES for [(Z)-6-methylhept-5-en-2-ylideneamino]thiourea is CC(C)=CCC/C(C)=N\NC(N)=S.
What is the InChIKey of [(Z)-6-methylhept-5-en-2-ylideneamino]thiourea?
The InChIKey is MDDJYQOHEMHCIN-FLIBITNWSA-N. The full InChI is InChI=1S/C9H17N3S/c1-7(2)5-4-6-8(3)11-12-9(10)13/h5H,4,6H2,1-3H3,(H3,10,12,13)/b11-8-.
What are the key properties of [(Z)-6-methylhept-5-en-2-ylideneamino]thiourea?
[(Z)-6-methylhept-5-en-2-ylideneamino]thiourea has a molecular weight of 199.32 g/mol, XLogP of 1.94, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-6-methylhept-5-en-2-ylideneamino]thiourea is sourced from PubChem (CID 44563967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).