(E)-[amino-(propan-2-yloxyamino)methylidene]thiourea

C5H12N4OS — CID 139712304

IUPAC(E)-[amino-(propan-2-yloxyamino)methylidene]thiourea
SMILESCC(C)ON/C(N)=N/C(N)=S
InChIInChI=1S/C5H12N4OS/c1-3(2)10-9-4(6)8-5(7)11/h3H,1-2H3,(H5,6,7,8,9,11)
InChIKeyOQXUGGDMNLWMDX-UHFFFAOYSA-N
MW176.25 g/mol
LogP-0.53
Rot. Bonds2

About (E)-[amino-(propan-2-yloxyamino)methylidene]thiourea

(E)-[amino-(propan-2-yloxyamino)methylidene]thiourea (PubChem CID 139712304) has the molecular formula C5H12N4OS and a molecular weight of 176.25 g/mol. Its IUPAC name is (E)-[amino-(propan-2-yloxyamino)methylidene]thiourea.

Molecular Properties

Compound Name(E)-[amino-(propan-2-yloxyamino)methylidene]thiourea
PubChem CID139712304
Molecular FormulaC5H12N4OS
Molecular Weight176.25 g/mol
Exact Mass176.07
IUPAC Name(E)-[amino-(propan-2-yloxyamino)methylidene]thiourea
SMILESCC(C)ON/C(N)=N/C(N)=S
InChIInChI=1S/C5H12N4OS/c1-3(2)10-9-4(6)8-5(7)11/h3H,1-2H3,(H5,6,7,8,9,11)
InChIKeyOQXUGGDMNLWMDX-UHFFFAOYSA-N
XLogP-0.53
TPSA85.66 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.25
LogP ≤ 5-0.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', '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 (E)-[amino-(propan-2-yloxyamino)methylidene]thiourea?
The IUPAC name of (E)-[amino-(propan-2-yloxyamino)methylidene]thiourea (CID 139712304) is (E)-[amino-(propan-2-yloxyamino)methylidene]thiourea.
What is the SMILES notation for (E)-[amino-(propan-2-yloxyamino)methylidene]thiourea?
The canonical SMILES for (E)-[amino-(propan-2-yloxyamino)methylidene]thiourea is CC(C)ON/C(N)=N/C(N)=S.
What is the InChIKey of (E)-[amino-(propan-2-yloxyamino)methylidene]thiourea?
The InChIKey is OQXUGGDMNLWMDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H12N4OS/c1-3(2)10-9-4(6)8-5(7)11/h3H,1-2H3,(H5,6,7,8,9,11).
What are the key properties of (E)-[amino-(propan-2-yloxyamino)methylidene]thiourea?
(E)-[amino-(propan-2-yloxyamino)methylidene]thiourea has a molecular weight of 176.25 g/mol, XLogP of -0.53, 2 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-[amino-(propan-2-yloxyamino)methylidene]thiourea is sourced from PubChem (CID 139712304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).