2-(4-tert-butyl-2-methylphenyl)ethylcarbamothioic S-acid

C14H21NOS — CID 115170312

IUPAC2-(4-tert-butyl-2-methylphenyl)ethylcarbamothioic S-acid
SMILESCc1cc(C(C)(C)C)ccc1CCNC(=O)S
InChIInChI=1S/C14H21NOS/c1-10-9-12(14(2,3)4)6-5-11(10)7-8-15-13(16)17/h5-6,9H,7-8H2,1-4H3,(H2,15,16,17)
InChIKeyIXTMQSOZTKYVCB-UHFFFAOYSA-N
MW251.39 g/mol
LogP3.47
Rot. Bonds3

About 2-(4-tert-butyl-2-methylphenyl)ethylcarbamothioic S-acid

2-(4-tert-butyl-2-methylphenyl)ethylcarbamothioic S-acid (PubChem CID 115170312) has the molecular formula C14H21NOS and a molecular weight of 251.39 g/mol. Its IUPAC name is 2-(4-tert-butyl-2-methylphenyl)ethylcarbamothioic S-acid.

Molecular Properties

Compound Name2-(4-tert-butyl-2-methylphenyl)ethylcarbamothioic S-acid
PubChem CID115170312
Molecular FormulaC14H21NOS
Molecular Weight251.39 g/mol
Exact Mass251.13
IUPAC Name2-(4-tert-butyl-2-methylphenyl)ethylcarbamothioic S-acid
SMILESCc1cc(C(C)(C)C)ccc1CCNC(=O)S
InChIInChI=1S/C14H21NOS/c1-10-9-12(14(2,3)4)6-5-11(10)7-8-15-13(16)17/h5-6,9H,7-8H2,1-4H3,(H2,15,16,17)
InChIKeyIXTMQSOZTKYVCB-UHFFFAOYSA-N
XLogP3.47
TPSA29.10 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.39
LogP ≤ 53.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thioester', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

N-[2-(4-tert-butyl-2-methylphenyl)ethyl]-2-hydroxyacetamide
CID 115140102
2-amino-N-[2-(4-tert-butyl-2-methylphenyl)ethyl]propanamide
CID 115152518
N-[2-(4-tert-butyl-2-methylphenyl)ethyl]-1-cyanoformamide
CID 115172539
4-(4-tert-butyl-2-methylphenyl)butanoic acid
CID 82496433
N-[(4-tert-butyl-2-methylphenyl)methyl]-2-chloroacetamide
CID 115162010
2-(4-tert-butyl-2-methylphenyl)ethyl propanoate
CID 57130861
(5-tert-butyl-2-methylphenyl)methyl-methylcarbamothioic S-acid
CID 115170095
4-(4-tert-butyl-2-methylphenyl)-N'-methylbutanehydrazide
CID 116846533
methyl 2-(5-tert-butyl-2-methylphenyl)acetate
CID 82127657
N-[2-(2,4-dimethylphenyl)ethyl]-2-sulfanylacetamide
CID 115167356
2-amino-3-[2-(4-tert-butyl-2-methylphenyl)ethylamino]propan-1-ol
CID 115120856
2-(4-tert-butyl-2-methylphenyl)-N-(cyanomethyl)acetamide
CID 82478649

Frequently Asked Questions

What is the IUPAC name of 2-(4-tert-butyl-2-methylphenyl)ethylcarbamothioic S-acid?
The IUPAC name of 2-(4-tert-butyl-2-methylphenyl)ethylcarbamothioic S-acid (CID 115170312) is 2-(4-tert-butyl-2-methylphenyl)ethylcarbamothioic S-acid.
What is the SMILES notation for 2-(4-tert-butyl-2-methylphenyl)ethylcarbamothioic S-acid?
The canonical SMILES for 2-(4-tert-butyl-2-methylphenyl)ethylcarbamothioic S-acid is Cc1cc(C(C)(C)C)ccc1CCNC(=O)S.
What is the InChIKey of 2-(4-tert-butyl-2-methylphenyl)ethylcarbamothioic S-acid?
The InChIKey is IXTMQSOZTKYVCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NOS/c1-10-9-12(14(2,3)4)6-5-11(10)7-8-15-13(16)17/h5-6,9H,7-8H2,1-4H3,(H2,15,16,17).
What are the key properties of 2-(4-tert-butyl-2-methylphenyl)ethylcarbamothioic S-acid?
2-(4-tert-butyl-2-methylphenyl)ethylcarbamothioic S-acid has a molecular weight of 251.39 g/mol, XLogP of 3.47, 3 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-tert-butyl-2-methylphenyl)ethylcarbamothioic S-acid is sourced from PubChem (CID 115170312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).