S-tert-butyl N-methyl-N-(4-methyl-2-pyridin-3-yl-1,3-thiazol-5-yl)carbamothioate

C15H19N3OS2 — CID 118978080

IUPACS-tert-butyl N-methyl-N-(4-methyl-2-pyridin-3-yl-1,3-thiazol-5-yl)carbamothioate
SMILESCc1nc(-c2cccnc2)sc1N(C)C(=O)SC(C)(C)C
InChIInChI=1S/C15H19N3OS2/c1-10-13(18(5)14(19)21-15(2,3)4)20-12(17-10)11-7-6-8-16-9-11/h6-9H,1-5H3
InChIKeyWOACSSAYNUBHTM-UHFFFAOYSA-N
MW321.47 g/mol
LogP4.60
Rot. Bonds2

About S-tert-butyl N-methyl-N-(4-methyl-2-pyridin-3-yl-1,3-thiazol-5-yl)carbamothioate

S-tert-butyl N-methyl-N-(4-methyl-2-pyridin-3-yl-1,3-thiazol-5-yl)carbamothioate (PubChem CID 118978080) has the molecular formula C15H19N3OS2 and a molecular weight of 321.47 g/mol. Its IUPAC name is S-tert-butyl N-methyl-N-(4-methyl-2-pyridin-3-yl-1,3-thiazol-5-yl)carbamothioate.

Molecular Properties

Compound NameS-tert-butyl N-methyl-N-(4-methyl-2-pyridin-3-yl-1,3-thiazol-5-yl)carbamothioate
PubChem CID118978080
Molecular FormulaC15H19N3OS2
Molecular Weight321.47 g/mol
Exact Mass321.10
IUPAC NameS-tert-butyl N-methyl-N-(4-methyl-2-pyridin-3-yl-1,3-thiazol-5-yl)carbamothioate
SMILESCc1nc(-c2cccnc2)sc1N(C)C(=O)SC(C)(C)C
InChIInChI=1S/C15H19N3OS2/c1-10-13(18(5)14(19)21-15(2,3)4)20-12(17-10)11-7-6-8-16-9-11/h6-9H,1-5H3
InChIKeyWOACSSAYNUBHTM-UHFFFAOYSA-N
XLogP4.60
TPSA46.09 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.47
LogP ≤ 54.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of S-tert-butyl N-methyl-N-(4-methyl-2-pyridin-3-yl-1,3-thiazol-5-yl)carbamothioate?
The IUPAC name of S-tert-butyl N-methyl-N-(4-methyl-2-pyridin-3-yl-1,3-thiazol-5-yl)carbamothioate (CID 118978080) is S-tert-butyl N-methyl-N-(4-methyl-2-pyridin-3-yl-1,3-thiazol-5-yl)carbamothioate.
What is the SMILES notation for S-tert-butyl N-methyl-N-(4-methyl-2-pyridin-3-yl-1,3-thiazol-5-yl)carbamothioate?
The canonical SMILES for S-tert-butyl N-methyl-N-(4-methyl-2-pyridin-3-yl-1,3-thiazol-5-yl)carbamothioate is Cc1nc(-c2cccnc2)sc1N(C)C(=O)SC(C)(C)C.
What is the InChIKey of S-tert-butyl N-methyl-N-(4-methyl-2-pyridin-3-yl-1,3-thiazol-5-yl)carbamothioate?
The InChIKey is WOACSSAYNUBHTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N3OS2/c1-10-13(18(5)14(19)21-15(2,3)4)20-12(17-10)11-7-6-8-16-9-11/h6-9H,1-5H3.
What are the key properties of S-tert-butyl N-methyl-N-(4-methyl-2-pyridin-3-yl-1,3-thiazol-5-yl)carbamothioate?
S-tert-butyl N-methyl-N-(4-methyl-2-pyridin-3-yl-1,3-thiazol-5-yl)carbamothioate has a molecular weight of 321.47 g/mol, XLogP of 4.60, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for S-tert-butyl N-methyl-N-(4-methyl-2-pyridin-3-yl-1,3-thiazol-5-yl)carbamothioate is sourced from PubChem (CID 118978080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).