cyclobutylcarbamothioic S-acid

C5H9NOS — CID 115169770

IUPACcyclobutylcarbamothioic S-acid
SMILESO=C(S)NC1CCC1
InChIInChI=1S/C5H9NOS/c7-5(8)6-4-2-1-3-4/h4H,1-3H2,(H2,6,7,8)
InChIKeyPVGJBVOXGLOCJC-UHFFFAOYSA-N
MW131.20 g/mol
LogP1.18
Rot. Bonds1

About cyclobutylcarbamothioic S-acid

cyclobutylcarbamothioic S-acid (PubChem CID 115169770) has the molecular formula C5H9NOS and a molecular weight of 131.20 g/mol. Its IUPAC name is cyclobutylcarbamothioic S-acid.

Molecular Properties

Compound Namecyclobutylcarbamothioic S-acid
PubChem CID115169770
Molecular FormulaC5H9NOS
Molecular Weight131.20 g/mol
Exact Mass131.04
IUPAC Namecyclobutylcarbamothioic S-acid
SMILESO=C(S)NC1CCC1
InChIInChI=1S/C5H9NOS/c7-5(8)6-4-2-1-3-4/h4H,1-3H2,(H2,6,7,8)
InChIKeyPVGJBVOXGLOCJC-UHFFFAOYSA-N
XLogP1.18
TPSA29.10 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500131.20
LogP ≤ 51.18
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

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CID 17217147
1-cyclobutyl-3-(4-oxocyclohexyl)urea
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CID 145319429
N-cyclopentylcyclobutanecarboxamide
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(Z)-N,N'-dicyclohexylbut-2-enediamide
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N-cyclobutylbuta-2,3-dienamide
CID 90867738
N-cyclobutyl-2,2-dimethylpropanamide
CID 21051515
N-cyclopentyl-3-oxopyrrolidine-1-carboxamide
CID 130826752
N-cyclodecylprop-2-enamide
CID 18400354
(5-aminocyclooctyl)carbamic acid
CID 89189209
2-amino-N-cyclohexyl-2-sulfanylacetamide
CID 87171089
N-cycloundecyl-2-sulfanylacetamide
CID 59400510

Frequently Asked Questions

What is the IUPAC name of cyclobutylcarbamothioic S-acid?
The IUPAC name of cyclobutylcarbamothioic S-acid (CID 115169770) is cyclobutylcarbamothioic S-acid.
What is the SMILES notation for cyclobutylcarbamothioic S-acid?
The canonical SMILES for cyclobutylcarbamothioic S-acid is O=C(S)NC1CCC1.
What is the InChIKey of cyclobutylcarbamothioic S-acid?
The InChIKey is PVGJBVOXGLOCJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H9NOS/c7-5(8)6-4-2-1-3-4/h4H,1-3H2,(H2,6,7,8).
What are the key properties of cyclobutylcarbamothioic S-acid?
cyclobutylcarbamothioic S-acid has a molecular weight of 131.20 g/mol, XLogP of 1.18, 1 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for cyclobutylcarbamothioic S-acid is sourced from PubChem (CID 115169770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).