4-tert-butylsulfanylbenzenecarbothioamide

C11H15NS2 — CID 71756978

IUPAC4-tert-butylsulfanylbenzenecarbothioamide
SMILESCC(C)(C)Sc1ccc(C(N)=S)cc1
InChIInChI=1S/C11H15NS2/c1-11(2,3)14-9-6-4-8(5-7-9)10(12)13/h4-7H,1-3H3,(H2,12,13)
InChIKeyZCUKPGVHPVCYSK-UHFFFAOYSA-N
MW225.38 g/mol
LogP3.21
Rot. Bonds2

About 4-tert-butylsulfanylbenzenecarbothioamide

4-tert-butylsulfanylbenzenecarbothioamide (PubChem CID 71756978) has the molecular formula C11H15NS2 and a molecular weight of 225.38 g/mol. Its IUPAC name is 4-tert-butylsulfanylbenzenecarbothioamide.

Molecular Properties

Compound Name4-tert-butylsulfanylbenzenecarbothioamide
PubChem CID71756978
Molecular FormulaC11H15NS2
Molecular Weight225.38 g/mol
Exact Mass225.06
IUPAC Name4-tert-butylsulfanylbenzenecarbothioamide
SMILESCC(C)(C)Sc1ccc(C(N)=S)cc1
InChIInChI=1S/C11H15NS2/c1-11(2,3)14-9-6-4-8(5-7-9)10(12)13/h4-7H,1-3H3,(H2,12,13)
InChIKeyZCUKPGVHPVCYSK-UHFFFAOYSA-N
XLogP3.21
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.38
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-tert-butylsulfanylbenzenecarbothioamide?
The IUPAC name of 4-tert-butylsulfanylbenzenecarbothioamide (CID 71756978) is 4-tert-butylsulfanylbenzenecarbothioamide.
What is the SMILES notation for 4-tert-butylsulfanylbenzenecarbothioamide?
The canonical SMILES for 4-tert-butylsulfanylbenzenecarbothioamide is CC(C)(C)Sc1ccc(C(N)=S)cc1.
What is the InChIKey of 4-tert-butylsulfanylbenzenecarbothioamide?
The InChIKey is ZCUKPGVHPVCYSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15NS2/c1-11(2,3)14-9-6-4-8(5-7-9)10(12)13/h4-7H,1-3H3,(H2,12,13).
What are the key properties of 4-tert-butylsulfanylbenzenecarbothioamide?
4-tert-butylsulfanylbenzenecarbothioamide has a molecular weight of 225.38 g/mol, XLogP of 3.21, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butylsulfanylbenzenecarbothioamide is sourced from PubChem (CID 71756978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).