[(5-nitro-1,3-thiazol-2-yl)methylideneamino]thiourea

C5H5N5O2S2 — CID 3008054

IUPAC[(5-nitro-1,3-thiazol-2-yl)methylideneamino]thiourea
SMILESNC(=S)NN=Cc1ncc([N+](=O)[O-])s1
InChIInChI=1S/C5H5N5O2S2/c6-5(13)9-8-1-3-7-2-4(14-3)10(11)12/h1-2H,(H3,6,9,13)
InChIKeyYKABOPJLOUYIPU-UHFFFAOYSA-N
MW231.26 g/mol
LogP0.22
Rot. Bonds3

About [(5-nitro-1,3-thiazol-2-yl)methylideneamino]thiourea

[(5-nitro-1,3-thiazol-2-yl)methylideneamino]thiourea (PubChem CID 3008054) has the molecular formula C5H5N5O2S2 and a molecular weight of 231.26 g/mol. Its IUPAC name is [(5-nitro-1,3-thiazol-2-yl)methylideneamino]thiourea.

Molecular Properties

Compound Name[(5-nitro-1,3-thiazol-2-yl)methylideneamino]thiourea
PubChem CID3008054
Molecular FormulaC5H5N5O2S2
Molecular Weight231.26 g/mol
Exact Mass230.99
IUPAC Name[(5-nitro-1,3-thiazol-2-yl)methylideneamino]thiourea
SMILESNC(=S)NN=Cc1ncc([N+](=O)[O-])s1
InChIInChI=1S/C5H5N5O2S2/c6-5(13)9-8-1-3-7-2-4(14-3)10(11)12/h1-2H,(H3,6,9,13)
InChIKeyYKABOPJLOUYIPU-UHFFFAOYSA-N
XLogP0.22
TPSA106.44 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.26
LogP ≤ 50.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', '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 [(5-nitro-1,3-thiazol-2-yl)methylideneamino]thiourea?
The IUPAC name of [(5-nitro-1,3-thiazol-2-yl)methylideneamino]thiourea (CID 3008054) is [(5-nitro-1,3-thiazol-2-yl)methylideneamino]thiourea.
What is the SMILES notation for [(5-nitro-1,3-thiazol-2-yl)methylideneamino]thiourea?
The canonical SMILES for [(5-nitro-1,3-thiazol-2-yl)methylideneamino]thiourea is NC(=S)NN=Cc1ncc([N+](=O)[O-])s1.
What is the InChIKey of [(5-nitro-1,3-thiazol-2-yl)methylideneamino]thiourea?
The InChIKey is YKABOPJLOUYIPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H5N5O2S2/c6-5(13)9-8-1-3-7-2-4(14-3)10(11)12/h1-2H,(H3,6,9,13).
What are the key properties of [(5-nitro-1,3-thiazol-2-yl)methylideneamino]thiourea?
[(5-nitro-1,3-thiazol-2-yl)methylideneamino]thiourea has a molecular weight of 231.26 g/mol, XLogP of 0.22, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(5-nitro-1,3-thiazol-2-yl)methylideneamino]thiourea is sourced from PubChem (CID 3008054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).