5-isothiocyanato-1,3-thiazol-2-amine

C4H3N3S2 — CID 23560048

IUPAC5-isothiocyanato-1,3-thiazol-2-amine
SMILESNc1ncc(N=C=S)s1
InChIInChI=1S/C4H3N3S2/c5-4-6-1-3(9-4)7-2-8/h1H,(H2,5,6)
InChIKeyYAYOTDMQCSXLJW-UHFFFAOYSA-N
MW157.22 g/mol
LogP1.46
Rot. Bonds1

About 5-isothiocyanato-1,3-thiazol-2-amine

5-isothiocyanato-1,3-thiazol-2-amine (PubChem CID 23560048) has the molecular formula C4H3N3S2 and a molecular weight of 157.22 g/mol. Its IUPAC name is 5-isothiocyanato-1,3-thiazol-2-amine.

Molecular Properties

Compound Name5-isothiocyanato-1,3-thiazol-2-amine
PubChem CID23560048
Molecular FormulaC4H3N3S2
Molecular Weight157.22 g/mol
Exact Mass156.98
IUPAC Name5-isothiocyanato-1,3-thiazol-2-amine
SMILESNc1ncc(N=C=S)s1
InChIInChI=1S/C4H3N3S2/c5-4-6-1-3(9-4)7-2-8/h1H,(H2,5,6)
InChIKeyYAYOTDMQCSXLJW-UHFFFAOYSA-N
XLogP1.46
TPSA51.27 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500157.22
LogP ≤ 51.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

2-Amino-5-Nitrothiazole
CID 8486
2-Aminothiazole
CID 2155
2-Thiazolamine, 5-bromo-
CID 43600
[(2-Amino-1,3-thiazol-5-yl)sulfanyl]formonitrile
CID 3109677
5-Amino-1,3-thiazole-2-carbothioamide
CID 3440815
5-Fluoro-1,3-thiazol-2-amine
CID 10080385
2-Aminothiazole hydrochloride
CID 80239
1,3-Thiazol-2-ylthiourea
CID 2771008
5-(Methylthio)thiazol-2-amine
CID 351678
1-Carbamimidoyl-3-(2-nitrothiazol-5-yl)guanidine
CID 176468646
Thiazole-2,5-diamine
CID 15208336
2-Nitro-5-thiazolamine
CID 15238445

Frequently Asked Questions

What is the IUPAC name of 5-isothiocyanato-1,3-thiazol-2-amine?
The IUPAC name of 5-isothiocyanato-1,3-thiazol-2-amine (CID 23560048) is 5-isothiocyanato-1,3-thiazol-2-amine.
What is the SMILES notation for 5-isothiocyanato-1,3-thiazol-2-amine?
The canonical SMILES for 5-isothiocyanato-1,3-thiazol-2-amine is Nc1ncc(N=C=S)s1.
What is the InChIKey of 5-isothiocyanato-1,3-thiazol-2-amine?
The InChIKey is YAYOTDMQCSXLJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H3N3S2/c5-4-6-1-3(9-4)7-2-8/h1H,(H2,5,6).
What are the key properties of 5-isothiocyanato-1,3-thiazol-2-amine?
5-isothiocyanato-1,3-thiazol-2-amine has a molecular weight of 157.22 g/mol, XLogP of 1.46, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-isothiocyanato-1,3-thiazol-2-amine is sourced from PubChem (CID 23560048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).