[(Z)-3,3-dimethylhexan-2-ylideneamino]thiourea

C9H19N3S — CID 121266876

IUPAC[(Z)-3,3-dimethylhexan-2-ylideneamino]thiourea
SMILESCCCC(C)(C)/C(C)=N\NC(N)=S
InChIInChI=1S/C9H19N3S/c1-5-6-9(3,4)7(2)11-12-8(10)13/h5-6H2,1-4H3,(H3,10,12,13)/b11-7-
InChIKeyHRGGCBBTMPXXGK-XFFZJAGNSA-N
MW201.34 g/mol
LogP2.02
Rot. Bonds4

About [(Z)-3,3-dimethylhexan-2-ylideneamino]thiourea

[(Z)-3,3-dimethylhexan-2-ylideneamino]thiourea (PubChem CID 121266876) has the molecular formula C9H19N3S and a molecular weight of 201.34 g/mol. Its IUPAC name is [(Z)-3,3-dimethylhexan-2-ylideneamino]thiourea.

Molecular Properties

Compound Name[(Z)-3,3-dimethylhexan-2-ylideneamino]thiourea
PubChem CID121266876
Molecular FormulaC9H19N3S
Molecular Weight201.34 g/mol
Exact Mass201.13
IUPAC Name[(Z)-3,3-dimethylhexan-2-ylideneamino]thiourea
SMILESCCCC(C)(C)/C(C)=N\NC(N)=S
InChIInChI=1S/C9H19N3S/c1-5-6-9(3,4)7(2)11-12-8(10)13/h5-6H2,1-4H3,(H3,10,12,13)/b11-7-
InChIKeyHRGGCBBTMPXXGK-XFFZJAGNSA-N
XLogP2.02
TPSA50.41 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.34
LogP ≤ 52.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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 [(Z)-3,3-dimethylhexan-2-ylideneamino]thiourea?
The IUPAC name of [(Z)-3,3-dimethylhexan-2-ylideneamino]thiourea (CID 121266876) is [(Z)-3,3-dimethylhexan-2-ylideneamino]thiourea.
What is the SMILES notation for [(Z)-3,3-dimethylhexan-2-ylideneamino]thiourea?
The canonical SMILES for [(Z)-3,3-dimethylhexan-2-ylideneamino]thiourea is CCCC(C)(C)/C(C)=N\NC(N)=S.
What is the InChIKey of [(Z)-3,3-dimethylhexan-2-ylideneamino]thiourea?
The InChIKey is HRGGCBBTMPXXGK-XFFZJAGNSA-N. The full InChI is InChI=1S/C9H19N3S/c1-5-6-9(3,4)7(2)11-12-8(10)13/h5-6H2,1-4H3,(H3,10,12,13)/b11-7-.
What are the key properties of [(Z)-3,3-dimethylhexan-2-ylideneamino]thiourea?
[(Z)-3,3-dimethylhexan-2-ylideneamino]thiourea has a molecular weight of 201.34 g/mol, XLogP of 2.02, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-3,3-dimethylhexan-2-ylideneamino]thiourea is sourced from PubChem (CID 121266876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).