2-methylbutylcarbamothioic S-acid

C6H13NOS — CID 87545764

IUPAC2-methylbutylcarbamothioic S-acid
SMILESCCC(C)CNC(=O)S
InChIInChI=1S/C6H13NOS/c1-3-5(2)4-7-6(8)9/h5H,3-4H2,1-2H3,(H2,7,8,9)
InChIKeyCTFJGXWSLCTBTL-UHFFFAOYSA-N
MW147.24 g/mol
LogP1.67
Rot. Bonds3

About 2-methylbutylcarbamothioic S-acid

2-methylbutylcarbamothioic S-acid (PubChem CID 87545764) has the molecular formula C6H13NOS and a molecular weight of 147.24 g/mol. Its IUPAC name is 2-methylbutylcarbamothioic S-acid.

Molecular Properties

Compound Name2-methylbutylcarbamothioic S-acid
PubChem CID87545764
Molecular FormulaC6H13NOS
Molecular Weight147.24 g/mol
Exact Mass147.07
IUPAC Name2-methylbutylcarbamothioic S-acid
SMILESCCC(C)CNC(=O)S
InChIInChI=1S/C6H13NOS/c1-3-5(2)4-7-6(8)9/h5H,3-4H2,1-2H3,(H2,7,8,9)
InChIKeyCTFJGXWSLCTBTL-UHFFFAOYSA-N
XLogP1.67
TPSA29.10 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500147.24
LogP ≤ 51.67
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

[(2S)-2-methylbutyl]carbamic acid
CID 147069594
2-methylbutylurea
CID 22179633
(2S)-2-methyl-N-(2-methylbutyl)butanamide;2-methyl-N-[(2S)-2-methylbutyl]butanamide;(2S)-2-methyl-N-[(2S)-2-methylbutyl]butanamide
CID 167576968
2-(2-methylbutylamino)-2-oxoacetic acid
CID 62693347
ethane;N-(2-methylbutyl)propanamide
CID 177054062
(2S)-2-amino-N-(2-methylbutyl)propanamide
CID 59620908
4-hydroxy-N-(2-methylbutyl)pentanamide
CID 79193367
1-N,3-N,5-N-tris(2-methylbutyl)benzene-1,3,5-tricarboxamide
CID 70884498
2-(butan-2-ylamino)-N-(2-methylbutyl)acetamide
CID 62691817
2-(aminomethyl)-N-(2-methylbutyl)butanamide
CID 62691581
2-amino-3-methyl-N-(2-methylbutyl)pentanamide
CID 62693739
3-methyl-5-(2-methylbutylamino)-5-oxopentanoic acid
CID 62963901

Frequently Asked Questions

What is the IUPAC name of 2-methylbutylcarbamothioic S-acid?
The IUPAC name of 2-methylbutylcarbamothioic S-acid (CID 87545764) is 2-methylbutylcarbamothioic S-acid.
What is the SMILES notation for 2-methylbutylcarbamothioic S-acid?
The canonical SMILES for 2-methylbutylcarbamothioic S-acid is CCC(C)CNC(=O)S.
What is the InChIKey of 2-methylbutylcarbamothioic S-acid?
The InChIKey is CTFJGXWSLCTBTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H13NOS/c1-3-5(2)4-7-6(8)9/h5H,3-4H2,1-2H3,(H2,7,8,9).
What are the key properties of 2-methylbutylcarbamothioic S-acid?
2-methylbutylcarbamothioic S-acid has a molecular weight of 147.24 g/mol, XLogP of 1.67, 3 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylbutylcarbamothioic S-acid is sourced from PubChem (CID 87545764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).