pent-1-enylcarbamothioic S-acid

C6H11NOS — CID 173191733

IUPACpent-1-enylcarbamothioic S-acid
SMILESCCCC=CNC(=O)S
InChIInChI=1S/C6H11NOS/c1-2-3-4-5-7-6(8)9/h4-5H,2-3H2,1H3,(H2,7,8,9)
InChIKeySJYFQPIILULKSI-UHFFFAOYSA-N
MW145.23 g/mol
LogP1.94
Rot. Bonds3

About pent-1-enylcarbamothioic S-acid

pent-1-enylcarbamothioic S-acid (PubChem CID 173191733) has the molecular formula C6H11NOS and a molecular weight of 145.23 g/mol. Its IUPAC name is pent-1-enylcarbamothioic S-acid.

Molecular Properties

Compound Namepent-1-enylcarbamothioic S-acid
PubChem CID173191733
Molecular FormulaC6H11NOS
Molecular Weight145.23 g/mol
Exact Mass145.06
IUPAC Namepent-1-enylcarbamothioic S-acid
SMILESCCCC=CNC(=O)S
InChIInChI=1S/C6H11NOS/c1-2-3-4-5-7-6(8)9/h4-5H,2-3H2,1H3,(H2,7,8,9)
InChIKeySJYFQPIILULKSI-UHFFFAOYSA-N
XLogP1.94
TPSA29.10 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500145.23
LogP ≤ 51.94
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

octa-1,3-dienylcarbamothioic S-acid
CID 173191991
2-methyl-N-pent-1-enylpropanamide
CID 123152081
1-diazo-3-[(E)-pent-1-enyl]urea
CID 131235795
N-[(E)-dec-1-enyl]acetamide
CID 87894534
4-methyl-N-[(E)-pent-1-enyl]-2,3-dihydropyridine-6-carboxamide
CID 143623423
N,N'-bis[(E)-dodec-1-enyl]hexanediamide
CID 101279984
(4E,7E)-undeca-4,7-dien-6-one
CID 23366329
(E)-hex-2-enoic acid
CID 5282707
(3E)-nona-3,5-dien-2-one
CID 131243861
[3,5-di(propan-2-yl)phenyl] N-pent-1-enylcarbamate
CID 71409238
N-chlorohex-2-enamide
CID 140536866
N-dec-1-enylprop-2-enamide
CID 90744520

Frequently Asked Questions

What is the IUPAC name of pent-1-enylcarbamothioic S-acid?
The IUPAC name of pent-1-enylcarbamothioic S-acid (CID 173191733) is pent-1-enylcarbamothioic S-acid.
What is the SMILES notation for pent-1-enylcarbamothioic S-acid?
The canonical SMILES for pent-1-enylcarbamothioic S-acid is CCCC=CNC(=O)S.
What is the InChIKey of pent-1-enylcarbamothioic S-acid?
The InChIKey is SJYFQPIILULKSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H11NOS/c1-2-3-4-5-7-6(8)9/h4-5H,2-3H2,1H3,(H2,7,8,9).
What are the key properties of pent-1-enylcarbamothioic S-acid?
pent-1-enylcarbamothioic S-acid has a molecular weight of 145.23 g/mol, XLogP of 1.94, 3 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for pent-1-enylcarbamothioic S-acid is sourced from PubChem (CID 173191733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).