butyl(pentan-2-yl)carbamothioic S-acid

C10H21NOS — CID 23617378

IUPACbutyl(pentan-2-yl)carbamothioic S-acid
SMILESCCCCN(C(=O)S)C(C)CCC
InChIInChI=1S/C10H21NOS/c1-4-6-8-11(10(12)13)9(3)7-5-2/h9H,4-8H2,1-3H3,(H,12,13)
InChIKeyBAJVWBLZQGEPQG-UHFFFAOYSA-N
MW203.35 g/mol
LogP3.33
Rot. Bonds6

About butyl(pentan-2-yl)carbamothioic S-acid

butyl(pentan-2-yl)carbamothioic S-acid (PubChem CID 23617378) has the molecular formula C10H21NOS and a molecular weight of 203.35 g/mol. Its IUPAC name is butyl(pentan-2-yl)carbamothioic S-acid.

Molecular Properties

Compound Namebutyl(pentan-2-yl)carbamothioic S-acid
PubChem CID23617378
Molecular FormulaC10H21NOS
Molecular Weight203.35 g/mol
Exact Mass203.13
IUPAC Namebutyl(pentan-2-yl)carbamothioic S-acid
SMILESCCCCN(C(=O)S)C(C)CCC
InChIInChI=1S/C10H21NOS/c1-4-6-8-11(10(12)13)9(3)7-5-2/h9H,4-8H2,1-3H3,(H,12,13)
InChIKeyBAJVWBLZQGEPQG-UHFFFAOYSA-N
XLogP3.33
TPSA20.31 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.35
LogP ≤ 53.33
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

octadecyl(propan-2-yl)carbamothioic S-acid
CID 87780649
N,N-dibutyl-2-methylpentanamide
CID 2904869
butyl(propan-2-yl)carbamic acid
CID 87287717
butyl(2-methylpropyl)carbamothioic S-acid
CID 88753781
(2S)-2-amino-N-butan-2-yl-N-butylpentanamide
CID 107568931
butyl-[5-(diethylamino)pentan-2-yl]carbamic acid
CID 57352771
2-[pentan-2-yl(pentyl)carbamoyl]cyclobutane-1-carboxylic acid
CID 120975571
N-heptan-2-yl-N-hexylbutanamide
CID 89281566
N,N-dibutylpentan-2-amine;hydrate
CID 172857272
N-butyl-N-(1-hydroxybutyl)-2-methylprop-2-enamide
CID 140828281
potassium;carbamothioic S-acid;dibutylcarbamothioic S-acid;hydride
CID 173323063
di(undecyl)carbamothioic S-acid
CID 87619632

Frequently Asked Questions

What is the IUPAC name of butyl(pentan-2-yl)carbamothioic S-acid?
The IUPAC name of butyl(pentan-2-yl)carbamothioic S-acid (CID 23617378) is butyl(pentan-2-yl)carbamothioic S-acid.
What is the SMILES notation for butyl(pentan-2-yl)carbamothioic S-acid?
The canonical SMILES for butyl(pentan-2-yl)carbamothioic S-acid is CCCCN(C(=O)S)C(C)CCC.
What is the InChIKey of butyl(pentan-2-yl)carbamothioic S-acid?
The InChIKey is BAJVWBLZQGEPQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H21NOS/c1-4-6-8-11(10(12)13)9(3)7-5-2/h9H,4-8H2,1-3H3,(H,12,13).
What are the key properties of butyl(pentan-2-yl)carbamothioic S-acid?
butyl(pentan-2-yl)carbamothioic S-acid has a molecular weight of 203.35 g/mol, XLogP of 3.33, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for butyl(pentan-2-yl)carbamothioic S-acid is sourced from PubChem (CID 23617378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).