5-tert-butylsulfanylpyridine-2-carbothioamide

C10H14N2S2 — CID 71757100

IUPAC5-tert-butylsulfanylpyridine-2-carbothioamide
SMILESCC(C)(C)Sc1ccc(C(N)=S)nc1
InChIInChI=1S/C10H14N2S2/c1-10(2,3)14-7-4-5-8(9(11)13)12-6-7/h4-6H,1-3H3,(H2,11,13)
InChIKeySHSOYZAKNQQBDU-UHFFFAOYSA-N
MW226.37 g/mol
LogP2.61
Rot. Bonds2

About 5-tert-butylsulfanylpyridine-2-carbothioamide

5-tert-butylsulfanylpyridine-2-carbothioamide (PubChem CID 71757100) has the molecular formula C10H14N2S2 and a molecular weight of 226.37 g/mol. Its IUPAC name is 5-tert-butylsulfanylpyridine-2-carbothioamide.

Molecular Properties

Compound Name5-tert-butylsulfanylpyridine-2-carbothioamide
PubChem CID71757100
Molecular FormulaC10H14N2S2
Molecular Weight226.37 g/mol
Exact Mass226.06
IUPAC Name5-tert-butylsulfanylpyridine-2-carbothioamide
SMILESCC(C)(C)Sc1ccc(C(N)=S)nc1
InChIInChI=1S/C10H14N2S2/c1-10(2,3)14-7-4-5-8(9(11)13)12-6-7/h4-6H,1-3H3,(H2,11,13)
InChIKeySHSOYZAKNQQBDU-UHFFFAOYSA-N
XLogP2.61
TPSA38.91 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.37
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

Ethionamide
CID 2761171
Pyridine-2-carbothioic acid phenylamide
CID 759327
Pyridine-2-carbothioamide
CID 1549499
2-(Phenylsulfanyl)pyridin-3-amine
CID 819361
2-Methylpyridine-4-carbothioamide
CID 3000562
6-(Phenylsulfanyl)-3-pyridinamine
CID 699576
3-(Phenylsulfanyl)pyridine
CID 3813610
Pyridine, 3-(methylthio)-
CID 140425
5-(Pyridin-2-yl)-1,3,4-thiadiazole-2(3H)-thione
CID 2732684
Methyl 2-(2-pyridinylmethylene)hydrazinecarbodithioate
CID 6789060
2-(Pyridin-2-yl)ethanethioamide
CID 3035163
2-Pyridineethanethioamide, hydrochloride (1:1)
CID 3035162

Frequently Asked Questions

What is the IUPAC name of 5-tert-butylsulfanylpyridine-2-carbothioamide?
The IUPAC name of 5-tert-butylsulfanylpyridine-2-carbothioamide (CID 71757100) is 5-tert-butylsulfanylpyridine-2-carbothioamide.
What is the SMILES notation for 5-tert-butylsulfanylpyridine-2-carbothioamide?
The canonical SMILES for 5-tert-butylsulfanylpyridine-2-carbothioamide is CC(C)(C)Sc1ccc(C(N)=S)nc1.
What is the InChIKey of 5-tert-butylsulfanylpyridine-2-carbothioamide?
The InChIKey is SHSOYZAKNQQBDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14N2S2/c1-10(2,3)14-7-4-5-8(9(11)13)12-6-7/h4-6H,1-3H3,(H2,11,13).
What are the key properties of 5-tert-butylsulfanylpyridine-2-carbothioamide?
5-tert-butylsulfanylpyridine-2-carbothioamide has a molecular weight of 226.37 g/mol, XLogP of 2.61, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-tert-butylsulfanylpyridine-2-carbothioamide is sourced from PubChem (CID 71757100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).