4-tert-butyl-2-(propylsulfanylmethyl)-1,3-thiazole-5-carbothioamide

C12H20N2S3 — CID 82438866

IUPAC4-tert-butyl-2-(propylsulfanylmethyl)-1,3-thiazole-5-carbothioamide
SMILESCCCSCc1nc(C(C)(C)C)c(C(N)=S)s1
InChIInChI=1S/C12H20N2S3/c1-5-6-16-7-8-14-10(12(2,3)4)9(17-8)11(13)15/h5-7H2,1-4H3,(H2,13,15)
InChIKeyABUSHRPLJCLLGZ-UHFFFAOYSA-N
MW288.51 g/mol
LogP3.72
Rot. Bonds5

About 4-tert-butyl-2-(propylsulfanylmethyl)-1,3-thiazole-5-carbothioamide

4-tert-butyl-2-(propylsulfanylmethyl)-1,3-thiazole-5-carbothioamide (PubChem CID 82438866) has the molecular formula C12H20N2S3 and a molecular weight of 288.51 g/mol. Its IUPAC name is 4-tert-butyl-2-(propylsulfanylmethyl)-1,3-thiazole-5-carbothioamide.

Molecular Properties

Compound Name4-tert-butyl-2-(propylsulfanylmethyl)-1,3-thiazole-5-carbothioamide
PubChem CID82438866
Molecular FormulaC12H20N2S3
Molecular Weight288.51 g/mol
Exact Mass288.08
IUPAC Name4-tert-butyl-2-(propylsulfanylmethyl)-1,3-thiazole-5-carbothioamide
SMILESCCCSCc1nc(C(C)(C)C)c(C(N)=S)s1
InChIInChI=1S/C12H20N2S3/c1-5-6-16-7-8-14-10(12(2,3)4)9(17-8)11(13)15/h5-7H2,1-4H3,(H2,13,15)
InChIKeyABUSHRPLJCLLGZ-UHFFFAOYSA-N
XLogP3.72
TPSA38.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.51
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-2-(propylsulfanylmethyl)-1,3-thiazole-5-carbothioamide?
The IUPAC name of 4-tert-butyl-2-(propylsulfanylmethyl)-1,3-thiazole-5-carbothioamide (CID 82438866) is 4-tert-butyl-2-(propylsulfanylmethyl)-1,3-thiazole-5-carbothioamide.
What is the SMILES notation for 4-tert-butyl-2-(propylsulfanylmethyl)-1,3-thiazole-5-carbothioamide?
The canonical SMILES for 4-tert-butyl-2-(propylsulfanylmethyl)-1,3-thiazole-5-carbothioamide is CCCSCc1nc(C(C)(C)C)c(C(N)=S)s1.
What is the InChIKey of 4-tert-butyl-2-(propylsulfanylmethyl)-1,3-thiazole-5-carbothioamide?
The InChIKey is ABUSHRPLJCLLGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N2S3/c1-5-6-16-7-8-14-10(12(2,3)4)9(17-8)11(13)15/h5-7H2,1-4H3,(H2,13,15).
What are the key properties of 4-tert-butyl-2-(propylsulfanylmethyl)-1,3-thiazole-5-carbothioamide?
4-tert-butyl-2-(propylsulfanylmethyl)-1,3-thiazole-5-carbothioamide has a molecular weight of 288.51 g/mol, XLogP of 3.72, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-2-(propylsulfanylmethyl)-1,3-thiazole-5-carbothioamide is sourced from PubChem (CID 82438866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).