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

C5H7N3OS2 — CID 57313068

IUPACS-[[2-(aminomethyl)-1,3-thiazol-4-yl]] carbamothioate
SMILESNCc1nc(SC(N)=O)cs1
InChIInChI=1S/C5H7N3OS2/c6-1-3-8-4(2-10-3)11-5(7)9/h2H,1,6H2,(H2,7,9)
InChIKeySFZOVQKGWRXVPX-UHFFFAOYSA-N
MW189.27 g/mol
LogP0.77
Rot. Bonds2

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

S-[[2-(aminomethyl)-1,3-thiazol-4-yl]] carbamothioate (PubChem CID 57313068) has the molecular formula C5H7N3OS2 and a molecular weight of 189.27 g/mol. Its IUPAC name is S-[[2-(aminomethyl)-1,3-thiazol-4-yl]] carbamothioate.

Molecular Properties

Compound NameS-[[2-(aminomethyl)-1,3-thiazol-4-yl]] carbamothioate
PubChem CID57313068
Molecular FormulaC5H7N3OS2
Molecular Weight189.27 g/mol
Exact Mass189.00
IUPAC NameS-[[2-(aminomethyl)-1,3-thiazol-4-yl]] carbamothioate
SMILESNCc1nc(SC(N)=O)cs1
InChIInChI=1S/C5H7N3OS2/c6-1-3-8-4(2-10-3)11-5(7)9/h2H,1,6H2,(H2,7,9)
InChIKeySFZOVQKGWRXVPX-UHFFFAOYSA-N
XLogP0.77
TPSA82.00 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.27
LogP ≤ 50.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(4-Fluoro-1,3-thiazol-2-yl)methanamine
CID 67482694
S-[(2-methyl-1,3-thiazol-4-yl)] carbamothioate
CID 57293620
(4-Methylsulfanyl-1,3-thiazol-2-yl)methanamine
CID 118185511
[4-(Methyl-methylidene-oxo-lambda6-sulfanyl)-1,3-thiazol-2-yl]methanamine
CID 123567592
(4-Hydroxysulfanyl-1,3-thiazol-2-yl)methanamine
CID 130358226
(4-Methylsulfinyl-1,3-thiazol-2-yl)methanamine
CID 145675488
2-(Aminomethyl)-1,3-thiazole-4-sulfinamide
CID 145675593
(4-Iodo-1,3-thiazol-2-yl)methanamine
CID 148764752
2-(Aminomethyl)-1,3-thiazole-4-thiol
CID 163546642
2-Thiazolecarboxamide, 4-methylthio-
CID 121226614
[4-(Amino-methylidene-oxo-lambda6-sulfanyl)-1,3-thiazol-2-yl]methanamine
CID 157367138

Frequently Asked Questions

What is the IUPAC name of S-[[2-(aminomethyl)-1,3-thiazol-4-yl]] carbamothioate?
The IUPAC name of S-[[2-(aminomethyl)-1,3-thiazol-4-yl]] carbamothioate (CID 57313068) is S-[[2-(aminomethyl)-1,3-thiazol-4-yl]] carbamothioate.
What is the SMILES notation for S-[[2-(aminomethyl)-1,3-thiazol-4-yl]] carbamothioate?
The canonical SMILES for S-[[2-(aminomethyl)-1,3-thiazol-4-yl]] carbamothioate is NCc1nc(SC(N)=O)cs1.
What is the InChIKey of S-[[2-(aminomethyl)-1,3-thiazol-4-yl]] carbamothioate?
The InChIKey is SFZOVQKGWRXVPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H7N3OS2/c6-1-3-8-4(2-10-3)11-5(7)9/h2H,1,6H2,(H2,7,9).
What are the key properties of S-[[2-(aminomethyl)-1,3-thiazol-4-yl]] carbamothioate?
S-[[2-(aminomethyl)-1,3-thiazol-4-yl]] carbamothioate has a molecular weight of 189.27 g/mol, XLogP of 0.77, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for S-[[2-(aminomethyl)-1,3-thiazol-4-yl]] carbamothioate is sourced from PubChem (CID 57313068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).