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

C3H7N3S — CID 141361795

IUPAC3H-1,3-thiazole-2,2-diamine
SMILESNC1(N)NC=CS1
InChIInChI=1S/C3H7N3S/c4-3(5)6-1-2-7-3/h1-2,6H,4-5H2
InChIKeyDSQIATVUNNVGNQ-UHFFFAOYSA-N
MW117.18 g/mol
LogP-0.68
Rot. Bonds

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

3H-1,3-thiazole-2,2-diamine (PubChem CID 141361795) has the molecular formula C3H7N3S and a molecular weight of 117.18 g/mol. Its IUPAC name is 3H-1,3-thiazole-2,2-diamine.

Molecular Properties

Compound Name3H-1,3-thiazole-2,2-diamine
PubChem CID141361795
Molecular FormulaC3H7N3S
Molecular Weight117.18 g/mol
Exact Mass117.04
IUPAC Name3H-1,3-thiazole-2,2-diamine
SMILESNC1(N)NC=CS1
InChIInChI=1S/C3H7N3S/c4-3(5)6-1-2-7-3/h1-2,6H,4-5H2
InChIKeyDSQIATVUNNVGNQ-UHFFFAOYSA-N
XLogP-0.68
TPSA64.07 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500117.18
LogP ≤ 5-0.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3H-1,3-thiazole-2,2-diamine?
The IUPAC name of 3H-1,3-thiazole-2,2-diamine (CID 141361795) is 3H-1,3-thiazole-2,2-diamine.
What is the SMILES notation for 3H-1,3-thiazole-2,2-diamine?
The canonical SMILES for 3H-1,3-thiazole-2,2-diamine is NC1(N)NC=CS1.
What is the InChIKey of 3H-1,3-thiazole-2,2-diamine?
The InChIKey is DSQIATVUNNVGNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H7N3S/c4-3(5)6-1-2-7-3/h1-2,6H,4-5H2.
What are the key properties of 3H-1,3-thiazole-2,2-diamine?
3H-1,3-thiazole-2,2-diamine has a molecular weight of 117.18 g/mol, XLogP of -0.68, 0 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3H-1,3-thiazole-2,2-diamine is sourced from PubChem (CID 141361795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).