[(Z)-(2-propan-2-yloxan-4-ylidene)amino]thiourea

C9H17N3OS — CID 65211825

IUPAC[(Z)-(2-propan-2-yloxan-4-ylidene)amino]thiourea
SMILESCC(C)C1C/C(=N\NC(N)=S)CCO1
InChIInChI=1S/C9H17N3OS/c1-6(2)8-5-7(3-4-13-8)11-12-9(10)14/h6,8H,3-5H2,1-2H3,(H3,10,12,14)/b11-7-
InChIKeyYVGSEFPEQMDZSD-XFFZJAGNSA-N
MW215.32 g/mol
LogP1.01
Rot. Bonds2

About [(Z)-(2-propan-2-yloxan-4-ylidene)amino]thiourea

[(Z)-(2-propan-2-yloxan-4-ylidene)amino]thiourea (PubChem CID 65211825) has the molecular formula C9H17N3OS and a molecular weight of 215.32 g/mol. Its IUPAC name is [(Z)-(2-propan-2-yloxan-4-ylidene)amino]thiourea.

Molecular Properties

Compound Name[(Z)-(2-propan-2-yloxan-4-ylidene)amino]thiourea
PubChem CID65211825
Molecular FormulaC9H17N3OS
Molecular Weight215.32 g/mol
Exact Mass215.11
IUPAC Name[(Z)-(2-propan-2-yloxan-4-ylidene)amino]thiourea
SMILESCC(C)C1C/C(=N\NC(N)=S)CCO1
InChIInChI=1S/C9H17N3OS/c1-6(2)8-5-7(3-4-13-8)11-12-9(10)14/h6,8H,3-5H2,1-2H3,(H3,10,12,14)/b11-7-
InChIKeyYVGSEFPEQMDZSD-XFFZJAGNSA-N
XLogP1.01
TPSA59.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.32
LogP ≤ 51.01
H-Bond Donors ≤ 52
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

2-(2-Butoxyethyl)-1-cyclopentanone thiosemicarbazone
CID 6612247
Hydrazinecarbothioamide, 2-[2-(2-butoxyethyl)cyclopentylidene]-
CID 9899859
[(E)-[2-(2-propoxyethyl)cyclopentylidene]amino]thiourea
CID 11956741
[(Z)-[2-(2-butoxyethyl)cyclopentylidene]amino]thiourea
CID 101217753
[(Z)-(2,2-dimethyloxan-4-ylidene)amino]thiourea
CID 65211826
[(Z)-(2-propyloxan-4-ylidene)amino]thiourea
CID 65211951
[(2-Propan-2-yloxan-4-ylidene)amino]urea
CID 77022540
[(2-Ethyloxan-4-ylidene)amino]thiourea
CID 77059944
[(2-Propan-2-yloxan-4-ylidene)amino]thiourea
CID 77060062
[(2,2-Dimethyloxan-4-ylidene)amino]thiourea
CID 77060063
[(2-Propyloxan-4-ylidene)amino]thiourea
CID 77060121
[(2-Ethyl-2-methyloxan-4-ylidene)amino]thiourea
CID 77060122

Frequently Asked Questions

What is the IUPAC name of [(Z)-(2-propan-2-yloxan-4-ylidene)amino]thiourea?
The IUPAC name of [(Z)-(2-propan-2-yloxan-4-ylidene)amino]thiourea (CID 65211825) is [(Z)-(2-propan-2-yloxan-4-ylidene)amino]thiourea.
What is the SMILES notation for [(Z)-(2-propan-2-yloxan-4-ylidene)amino]thiourea?
The canonical SMILES for [(Z)-(2-propan-2-yloxan-4-ylidene)amino]thiourea is CC(C)C1C/C(=N\NC(N)=S)CCO1.
What is the InChIKey of [(Z)-(2-propan-2-yloxan-4-ylidene)amino]thiourea?
The InChIKey is YVGSEFPEQMDZSD-XFFZJAGNSA-N. The full InChI is InChI=1S/C9H17N3OS/c1-6(2)8-5-7(3-4-13-8)11-12-9(10)14/h6,8H,3-5H2,1-2H3,(H3,10,12,14)/b11-7-.
What are the key properties of [(Z)-(2-propan-2-yloxan-4-ylidene)amino]thiourea?
[(Z)-(2-propan-2-yloxan-4-ylidene)amino]thiourea has a molecular weight of 215.32 g/mol, XLogP of 1.01, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-(2-propan-2-yloxan-4-ylidene)amino]thiourea is sourced from PubChem (CID 65211825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).