5-nitro-3H-1,3-thiazole-2,2-diamine

C3H6N4O2S — CID 151012023

IUPAC5-nitro-3H-1,3-thiazole-2,2-diamine
SMILESNC1(N)NC=C([N+](=O)[O-])S1
InChIInChI=1S/C3H6N4O2S/c4-3(5)6-1-2(10-3)7(8)9/h1,6H,4-5H2
InChIKeyLWHKDLWQSAVPKB-UHFFFAOYSA-N
MW162.17 g/mol
LogP-1.07
Rot. Bonds1

About 5-nitro-3H-1,3-thiazole-2,2-diamine

5-nitro-3H-1,3-thiazole-2,2-diamine (PubChem CID 151012023) has the molecular formula C3H6N4O2S and a molecular weight of 162.17 g/mol. Its IUPAC name is 5-nitro-3H-1,3-thiazole-2,2-diamine.

Molecular Properties

Compound Name5-nitro-3H-1,3-thiazole-2,2-diamine
PubChem CID151012023
Molecular FormulaC3H6N4O2S
Molecular Weight162.17 g/mol
Exact Mass162.02
IUPAC Name5-nitro-3H-1,3-thiazole-2,2-diamine
SMILESNC1(N)NC=C([N+](=O)[O-])S1
InChIInChI=1S/C3H6N4O2S/c4-3(5)6-1-2(10-3)7(8)9/h1,6H,4-5H2
InChIKeyLWHKDLWQSAVPKB-UHFFFAOYSA-N
XLogP-1.07
TPSA107.21 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500162.17
LogP ≤ 5-1.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-nitro-3H-1,3-thiazole-2,2-diamine?
The IUPAC name of 5-nitro-3H-1,3-thiazole-2,2-diamine (CID 151012023) is 5-nitro-3H-1,3-thiazole-2,2-diamine.
What is the SMILES notation for 5-nitro-3H-1,3-thiazole-2,2-diamine?
The canonical SMILES for 5-nitro-3H-1,3-thiazole-2,2-diamine is NC1(N)NC=C([N+](=O)[O-])S1.
What is the InChIKey of 5-nitro-3H-1,3-thiazole-2,2-diamine?
The InChIKey is LWHKDLWQSAVPKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H6N4O2S/c4-3(5)6-1-2(10-3)7(8)9/h1,6H,4-5H2.
What are the key properties of 5-nitro-3H-1,3-thiazole-2,2-diamine?
5-nitro-3H-1,3-thiazole-2,2-diamine has a molecular weight of 162.17 g/mol, XLogP of -1.07, 1 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-nitro-3H-1,3-thiazole-2,2-diamine is sourced from PubChem (CID 151012023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).