[2-(methylamino)-1,3-thiazol-5-yl] thiocyanate

C5H5N3S2 — CID 598681

IUPAC[2-(methylamino)-1,3-thiazol-5-yl] thiocyanate
SMILESCNc1ncc(SC#N)s1
InChIInChI=1S/C5H5N3S2/c1-7-5-8-2-4(10-5)9-3-6/h2H,1H3,(H,7,8)
InChIKeyBTURMJWXOADGPD-UHFFFAOYSA-N
MW171.25 g/mol
LogP1.76
Rot. Bonds2

About [2-(methylamino)-1,3-thiazol-5-yl] thiocyanate

[2-(methylamino)-1,3-thiazol-5-yl] thiocyanate (PubChem CID 598681) has the molecular formula C5H5N3S2 and a molecular weight of 171.25 g/mol. Its IUPAC name is [2-(methylamino)-1,3-thiazol-5-yl] thiocyanate.

Molecular Properties

Compound Name[2-(methylamino)-1,3-thiazol-5-yl] thiocyanate
PubChem CID598681
Molecular FormulaC5H5N3S2
Molecular Weight171.25 g/mol
Exact Mass170.99
IUPAC Name[2-(methylamino)-1,3-thiazol-5-yl] thiocyanate
SMILESCNc1ncc(SC#N)s1
InChIInChI=1S/C5H5N3S2/c1-7-5-8-2-4(10-5)9-3-6/h2H,1H3,(H,7,8)
InChIKeyBTURMJWXOADGPD-UHFFFAOYSA-N
XLogP1.76
TPSA48.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.25
LogP ≤ 51.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}

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Related Compounds

[(2-Amino-1,3-thiazol-5-yl)sulfanyl]formonitrile
CID 3109677
N-methyl-1,3-thiazol-2-amine
CID 11959081
Urea, 1-methyl-3-(2-thiazolyl)-2-thio-
CID 3037328
N-Ethyl-1,3-thiazol-2-amine
CID 13699275
5-chloro-N-methyl-1,3-thiazol-2-amine
CID 55285983
5-chloro-N-ethyl-1,3-thiazol-2-amine
CID 66223237
1,3-Thiazol-2-ylthiourea
CID 2771008
5-(Methylthio)thiazol-2-amine
CID 351678
2-Thioacetylamino-thiazole
CID 5365396
1,3-Thiazol-2-ylcyanamide
CID 13033270
5-Bromo-N-methyl-1,3-thiazol-2-amine
CID 51072238
Thiourea, N-ethyl-N'-2-thiazolyl-
CID 4762507

Frequently Asked Questions

What is the IUPAC name of [2-(methylamino)-1,3-thiazol-5-yl] thiocyanate?
The IUPAC name of [2-(methylamino)-1,3-thiazol-5-yl] thiocyanate (CID 598681) is [2-(methylamino)-1,3-thiazol-5-yl] thiocyanate.
What is the SMILES notation for [2-(methylamino)-1,3-thiazol-5-yl] thiocyanate?
The canonical SMILES for [2-(methylamino)-1,3-thiazol-5-yl] thiocyanate is CNc1ncc(SC#N)s1.
What is the InChIKey of [2-(methylamino)-1,3-thiazol-5-yl] thiocyanate?
The InChIKey is BTURMJWXOADGPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H5N3S2/c1-7-5-8-2-4(10-5)9-3-6/h2H,1H3,(H,7,8).
What are the key properties of [2-(methylamino)-1,3-thiazol-5-yl] thiocyanate?
[2-(methylamino)-1,3-thiazol-5-yl] thiocyanate has a molecular weight of 171.25 g/mol, XLogP of 1.76, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(methylamino)-1,3-thiazol-5-yl] thiocyanate is sourced from PubChem (CID 598681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).