(5-tert-butyl-2-methylphenyl)methyl-methylcarbamothioic S-acid

C14H21NOS — CID 115170095

IUPAC(5-tert-butyl-2-methylphenyl)methyl-methylcarbamothioic S-acid
SMILESCc1ccc(C(C)(C)C)cc1CN(C)C(=O)S
InChIInChI=1S/C14H21NOS/c1-10-6-7-12(14(2,3)4)8-11(10)9-15(5)13(16)17/h6-8H,9H2,1-5H3,(H,16,17)
InChIKeySRPHPTQOVPERTF-UHFFFAOYSA-N
MW251.39 g/mol
LogP3.77
Rot. Bonds2

About (5-tert-butyl-2-methylphenyl)methyl-methylcarbamothioic S-acid

(5-tert-butyl-2-methylphenyl)methyl-methylcarbamothioic S-acid (PubChem CID 115170095) has the molecular formula C14H21NOS and a molecular weight of 251.39 g/mol. Its IUPAC name is (5-tert-butyl-2-methylphenyl)methyl-methylcarbamothioic S-acid.

Molecular Properties

Compound Name(5-tert-butyl-2-methylphenyl)methyl-methylcarbamothioic S-acid
PubChem CID115170095
Molecular FormulaC14H21NOS
Molecular Weight251.39 g/mol
Exact Mass251.13
IUPAC Name(5-tert-butyl-2-methylphenyl)methyl-methylcarbamothioic S-acid
SMILESCc1ccc(C(C)(C)C)cc1CN(C)C(=O)S
InChIInChI=1S/C14H21NOS/c1-10-6-7-12(14(2,3)4)8-11(10)9-15(5)13(16)17/h6-8H,9H2,1-5H3,(H,16,17)
InChIKeySRPHPTQOVPERTF-UHFFFAOYSA-N
XLogP3.77
TPSA20.31 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.39
LogP ≤ 53.77
H-Bond Donors ≤ 51
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-[(5-tert-butyl-2-methylphenyl)methyl]-3-hydroxy-N-methylpropanamide
CID 115139147
N-[(5-tert-butyl-2-methylphenyl)methyl]-N-methylethanamine
CID 115259408
N'-[(4-tert-butyl-2-methylphenyl)methyl]-N'-methyloxamide
CID 115192000
4-[(5-tert-butyl-2-methylphenyl)methyl-methylamino]butan-1-ol
CID 115217659
1-(5-tert-butyl-2-methylphenyl)-N-(chloromethyl)-N-methylmethanamine
CID 115263157
N-[(4-tert-butyl-2-methylphenyl)methyl]-1-cyano-N-methylformamide
CID 115172381
methyl 2-(5-tert-butyl-2-methylphenyl)acetate
CID 82127657
2-(4-tert-butyl-2-methylphenyl)ethylcarbamothioic S-acid
CID 115170312
N-[(4-tert-butyl-2-methylphenyl)methyl]-N-methyl-2-(methylamino)acetamide
CID 115151986
3-(5-tert-butyl-2-methylphenyl)-2,2-difluoropropanoic acid
CID 116838224
4-tert-butyl-2-(chloromethyl)-1-methylbenzene
CID 524344
2-[(5-tert-butyl-2-methylphenyl)methylamino]acetic acid
CID 82496644

Frequently Asked Questions

What is the IUPAC name of (5-tert-butyl-2-methylphenyl)methyl-methylcarbamothioic S-acid?
The IUPAC name of (5-tert-butyl-2-methylphenyl)methyl-methylcarbamothioic S-acid (CID 115170095) is (5-tert-butyl-2-methylphenyl)methyl-methylcarbamothioic S-acid.
What is the SMILES notation for (5-tert-butyl-2-methylphenyl)methyl-methylcarbamothioic S-acid?
The canonical SMILES for (5-tert-butyl-2-methylphenyl)methyl-methylcarbamothioic S-acid is Cc1ccc(C(C)(C)C)cc1CN(C)C(=O)S.
What is the InChIKey of (5-tert-butyl-2-methylphenyl)methyl-methylcarbamothioic S-acid?
The InChIKey is SRPHPTQOVPERTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NOS/c1-10-6-7-12(14(2,3)4)8-11(10)9-15(5)13(16)17/h6-8H,9H2,1-5H3,(H,16,17).
What are the key properties of (5-tert-butyl-2-methylphenyl)methyl-methylcarbamothioic S-acid?
(5-tert-butyl-2-methylphenyl)methyl-methylcarbamothioic S-acid has a molecular weight of 251.39 g/mol, XLogP of 3.77, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (5-tert-butyl-2-methylphenyl)methyl-methylcarbamothioic S-acid is sourced from PubChem (CID 115170095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).