butyl(2-methylpropyl)carbamothioic S-acid

C9H19NOS — CID 88753781

IUPACbutyl(2-methylpropyl)carbamothioic S-acid
SMILESCCCCN(CC(C)C)C(=O)S
InChIInChI=1S/C9H19NOS/c1-4-5-6-10(9(11)12)7-8(2)3/h8H,4-7H2,1-3H3,(H,11,12)
InChIKeyWULXWGLQANOINR-UHFFFAOYSA-N
MW189.32 g/mol
LogP2.79
Rot. Bonds5

About butyl(2-methylpropyl)carbamothioic S-acid

butyl(2-methylpropyl)carbamothioic S-acid (PubChem CID 88753781) has the molecular formula C9H19NOS and a molecular weight of 189.32 g/mol. Its IUPAC name is butyl(2-methylpropyl)carbamothioic S-acid.

Molecular Properties

Compound Namebutyl(2-methylpropyl)carbamothioic S-acid
PubChem CID88753781
Molecular FormulaC9H19NOS
Molecular Weight189.32 g/mol
Exact Mass189.12
IUPAC Namebutyl(2-methylpropyl)carbamothioic S-acid
SMILESCCCCN(CC(C)C)C(=O)S
InChIInChI=1S/C9H19NOS/c1-4-5-6-10(9(11)12)7-8(2)3/h8H,4-7H2,1-3H3,(H,11,12)
InChIKeyWULXWGLQANOINR-UHFFFAOYSA-N
XLogP2.79
TPSA20.31 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.32
LogP ≤ 52.79
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

methyl N-butyl-N-(2-methylpropyl)carbamate
CID 170640282
di(undecyl)carbamothioic S-acid
CID 87619632
didodecylcarbamothioic S-acid
CID 87178989
potassium;carbamothioic S-acid;dibutylcarbamothioic S-acid;hydride
CID 173323063
N-butyl-4-(dimethylamino)-N-(2-methylpropyl)but-2-enamide
CID 91044553
carbamothioic S-acid;dihexadecylcarbamothioic S-acid
CID 88597147
butyl(pentan-2-yl)carbamothioic S-acid
CID 23617378
N-butyl-N-(2-methylpropyl)thiohydroxylamine
CID 155330596
3-[2-methylpropyl(pentanoyl)amino]propanoic acid
CID 82323488
S-propan-2-yl N,N-dibutylcarbamothioate
CID 121012094
sodium;carbamothioic S-acid;dioctadecylcarbamothioic S-acid;hydride
CID 173324425
bis(2-ethylhexyl)carbamothioic S-acid
CID 25087104

Frequently Asked Questions

What is the IUPAC name of butyl(2-methylpropyl)carbamothioic S-acid?
The IUPAC name of butyl(2-methylpropyl)carbamothioic S-acid (CID 88753781) is butyl(2-methylpropyl)carbamothioic S-acid.
What is the SMILES notation for butyl(2-methylpropyl)carbamothioic S-acid?
The canonical SMILES for butyl(2-methylpropyl)carbamothioic S-acid is CCCCN(CC(C)C)C(=O)S.
What is the InChIKey of butyl(2-methylpropyl)carbamothioic S-acid?
The InChIKey is WULXWGLQANOINR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H19NOS/c1-4-5-6-10(9(11)12)7-8(2)3/h8H,4-7H2,1-3H3,(H,11,12).
What are the key properties of butyl(2-methylpropyl)carbamothioic S-acid?
butyl(2-methylpropyl)carbamothioic S-acid has a molecular weight of 189.32 g/mol, XLogP of 2.79, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for butyl(2-methylpropyl)carbamothioic S-acid is sourced from PubChem (CID 88753781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).