S-(tert-butylamino) benzenecarbothioate

C11H15NOS — CID 151499955

IUPACS-(tert-butylamino) benzenecarbothioate
SMILESCC(C)(C)NSC(=O)c1ccccc1
InChIInChI=1S/C11H15NOS/c1-11(2,3)12-14-10(13)9-7-5-4-6-8-9/h4-8,12H,1-3H3
InChIKeyPQFCOGJQBBWTJF-UHFFFAOYSA-N
MW209.31 g/mol
LogP2.86
Rot. Bonds2

About S-(tert-butylamino) benzenecarbothioate

S-(tert-butylamino) benzenecarbothioate (PubChem CID 151499955) has the molecular formula C11H15NOS and a molecular weight of 209.31 g/mol. Its IUPAC name is S-(tert-butylamino) benzenecarbothioate.

Molecular Properties

Compound NameS-(tert-butylamino) benzenecarbothioate
PubChem CID151499955
Molecular FormulaC11H15NOS
Molecular Weight209.31 g/mol
Exact Mass209.09
IUPAC NameS-(tert-butylamino) benzenecarbothioate
SMILESCC(C)(C)NSC(=O)c1ccccc1
InChIInChI=1S/C11H15NOS/c1-11(2,3)12-14-10(13)9-7-5-4-6-8-9/h4-8,12H,1-3H3
InChIKeyPQFCOGJQBBWTJF-UHFFFAOYSA-N
XLogP2.86
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.31
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

S-(2-methylhydrazinyl) benzenecarbothioate
CID 90998429
S-benzamido 4-(methylamino)benzenecarbothioate
CID 144902853
S-[(2-methylpropan-2-yl)oxy] benzenecarbothioate
CID 132992612
benzoic acid;chromium
CID 139063467
Lithium benzoate, 99%
CID 57451198
2,2-dimethylpropane;diphenylmethanone
CID 159191976
S-[(2-methylbenzoyl)amino] benzenecarbothioate
CID 88533971
S-methylsulfanyl benzenecarbothioate
CID 15469185
N-tert-butyl-2-oxo-2-phenylacetamide
CID 10965642
benzoic acid;methanol
CID 67901482
S-amino benzenecarbothioate
CID 569822
S-(2-acetamido-2-oxoethyl) benzenecarbothioate
CID 12837857

Frequently Asked Questions

What is the IUPAC name of S-(tert-butylamino) benzenecarbothioate?
The IUPAC name of S-(tert-butylamino) benzenecarbothioate (CID 151499955) is S-(tert-butylamino) benzenecarbothioate.
What is the SMILES notation for S-(tert-butylamino) benzenecarbothioate?
The canonical SMILES for S-(tert-butylamino) benzenecarbothioate is CC(C)(C)NSC(=O)c1ccccc1.
What is the InChIKey of S-(tert-butylamino) benzenecarbothioate?
The InChIKey is PQFCOGJQBBWTJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15NOS/c1-11(2,3)12-14-10(13)9-7-5-4-6-8-9/h4-8,12H,1-3H3.
What are the key properties of S-(tert-butylamino) benzenecarbothioate?
S-(tert-butylamino) benzenecarbothioate has a molecular weight of 209.31 g/mol, XLogP of 2.86, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for S-(tert-butylamino) benzenecarbothioate is sourced from PubChem (CID 151499955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).