[2-(aminomethyl)-1,3-thiazol-4-yl]methanethiol

C5H8N2S2 — CID 82502783

IUPAC[2-(aminomethyl)-1,3-thiazol-4-yl]methanethiol
SMILESNCc1nc(CS)cs1
InChIInChI=1S/C5H8N2S2/c6-1-5-7-4(2-8)3-9-5/h3,8H,1-2,6H2
InChIKeyZCTXXNZUSMFJML-UHFFFAOYSA-N
MW160.27 g/mol
LogP1.03
Rot. Bonds2

About [2-(aminomethyl)-1,3-thiazol-4-yl]methanethiol

[2-(aminomethyl)-1,3-thiazol-4-yl]methanethiol (PubChem CID 82502783) has the molecular formula C5H8N2S2 and a molecular weight of 160.27 g/mol. Its IUPAC name is [2-(aminomethyl)-1,3-thiazol-4-yl]methanethiol.

Molecular Properties

Compound Name[2-(aminomethyl)-1,3-thiazol-4-yl]methanethiol
PubChem CID82502783
Molecular FormulaC5H8N2S2
Molecular Weight160.27 g/mol
Exact Mass160.01
IUPAC Name[2-(aminomethyl)-1,3-thiazol-4-yl]methanethiol
SMILESNCc1nc(CS)cs1
InChIInChI=1S/C5H8N2S2/c6-1-5-7-4(2-8)3-9-5/h3,8H,1-2,6H2
InChIKeyZCTXXNZUSMFJML-UHFFFAOYSA-N
XLogP1.03
TPSA38.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500160.27
LogP ≤ 51.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

(2-ethyl-1,3-thiazol-4-yl)methanethiol
CID 39099702
(2-bromo-1,3-thiazol-4-yl)methanethiol
CID 71650235
(2-benzyl-1,3-thiazol-4-yl)methanethiol
CID 39099745
(4-iodo-1,3-thiazol-2-yl)methanamine
CID 148764752
(4-pentyl-1,3-thiazol-2-yl)methanamine
CID 69371976
[4-(ethoxymethyl)-1,3-thiazol-2-yl]methanamine
CID 62445438
(4-bromo-1,3-thiazol-2-yl)methanamine;hydrochloride
CID 44630590
[2-(naphthalen-1-ylmethyl)-1,3-thiazol-4-yl]methanethiol
CID 39099748
2-[2-(aminomethyl)-1,3-thiazol-4-yl]-N,N-dimethylacetamide
CID 82112319
3-[[2-(aminomethyl)-1,3-thiazol-4-yl]methylsulfanyl]prop-2-en-1-amine
CID 70282133
N-[[2-(aminomethyl)-1,3-thiazol-4-yl]methyl]-N,2-dimethylbutan-1-amine
CID 62421129
[2-[2-(4-methoxyphenoxy)ethyl]-1,3-thiazol-4-yl]methanethiol
CID 82516213

Frequently Asked Questions

What is the IUPAC name of [2-(aminomethyl)-1,3-thiazol-4-yl]methanethiol?
The IUPAC name of [2-(aminomethyl)-1,3-thiazol-4-yl]methanethiol (CID 82502783) is [2-(aminomethyl)-1,3-thiazol-4-yl]methanethiol.
What is the SMILES notation for [2-(aminomethyl)-1,3-thiazol-4-yl]methanethiol?
The canonical SMILES for [2-(aminomethyl)-1,3-thiazol-4-yl]methanethiol is NCc1nc(CS)cs1.
What is the InChIKey of [2-(aminomethyl)-1,3-thiazol-4-yl]methanethiol?
The InChIKey is ZCTXXNZUSMFJML-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H8N2S2/c6-1-5-7-4(2-8)3-9-5/h3,8H,1-2,6H2.
What are the key properties of [2-(aminomethyl)-1,3-thiazol-4-yl]methanethiol?
[2-(aminomethyl)-1,3-thiazol-4-yl]methanethiol has a molecular weight of 160.27 g/mol, XLogP of 1.03, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(aminomethyl)-1,3-thiazol-4-yl]methanethiol is sourced from PubChem (CID 82502783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).