[(Z)-1,1-diethoxypropan-2-ylideneamino]thiourea

C8H17N3O2S — CID 6305857

IUPAC[(Z)-1,1-diethoxypropan-2-ylideneamino]thiourea
SMILESCCOC(OCC)/C(C)=N\NC(N)=S
InChIInChI=1S/C8H17N3O2S/c1-4-12-7(13-5-2)6(3)10-11-8(9)14/h7H,4-5H2,1-3H3,(H3,9,11,14)/b10-6-
InChIKeyDSLNLFNHXKPNBN-POHAHGRESA-N
MW219.31 g/mol
LogP0.59
Rot. Bonds6

About [(Z)-1,1-diethoxypropan-2-ylideneamino]thiourea

[(Z)-1,1-diethoxypropan-2-ylideneamino]thiourea (PubChem CID 6305857) has the molecular formula C8H17N3O2S and a molecular weight of 219.31 g/mol. Its IUPAC name is [(Z)-1,1-diethoxypropan-2-ylideneamino]thiourea.

Molecular Properties

Compound Name[(Z)-1,1-diethoxypropan-2-ylideneamino]thiourea
PubChem CID6305857
Molecular FormulaC8H17N3O2S
Molecular Weight219.31 g/mol
Exact Mass219.10
IUPAC Name[(Z)-1,1-diethoxypropan-2-ylideneamino]thiourea
SMILESCCOC(OCC)/C(C)=N\NC(N)=S
InChIInChI=1S/C8H17N3O2S/c1-4-12-7(13-5-2)6(3)10-11-8(9)14/h7H,4-5H2,1-3H3,(H3,9,11,14)/b10-6-
InChIKeyDSLNLFNHXKPNBN-POHAHGRESA-N
XLogP0.59
TPSA68.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.31
LogP ≤ 50.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', '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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Frequently Asked Questions

What is the IUPAC name of [(Z)-1,1-diethoxypropan-2-ylideneamino]thiourea?
The IUPAC name of [(Z)-1,1-diethoxypropan-2-ylideneamino]thiourea (CID 6305857) is [(Z)-1,1-diethoxypropan-2-ylideneamino]thiourea.
What is the SMILES notation for [(Z)-1,1-diethoxypropan-2-ylideneamino]thiourea?
The canonical SMILES for [(Z)-1,1-diethoxypropan-2-ylideneamino]thiourea is CCOC(OCC)/C(C)=N\NC(N)=S.
What is the InChIKey of [(Z)-1,1-diethoxypropan-2-ylideneamino]thiourea?
The InChIKey is DSLNLFNHXKPNBN-POHAHGRESA-N. The full InChI is InChI=1S/C8H17N3O2S/c1-4-12-7(13-5-2)6(3)10-11-8(9)14/h7H,4-5H2,1-3H3,(H3,9,11,14)/b10-6-.
What are the key properties of [(Z)-1,1-diethoxypropan-2-ylideneamino]thiourea?
[(Z)-1,1-diethoxypropan-2-ylideneamino]thiourea has a molecular weight of 219.31 g/mol, XLogP of 0.59, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-1,1-diethoxypropan-2-ylideneamino]thiourea is sourced from PubChem (CID 6305857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).