1-butylcyclobutane-1-carbothioamide

C9H17NS — CID 145047182

IUPAC1-butylcyclobutane-1-carbothioamide
SMILESCCCCC1(C(N)=S)CCC1
InChIInChI=1S/C9H17NS/c1-2-3-5-9(8(10)11)6-4-7-9/h2-7H2,1H3,(H2,10,11)
InChIKeyINIGFQKWVHSYKY-UHFFFAOYSA-N
MW171.31 g/mol
LogP2.63
Rot. Bonds4

About 1-butylcyclobutane-1-carbothioamide

1-butylcyclobutane-1-carbothioamide (PubChem CID 145047182) has the molecular formula C9H17NS and a molecular weight of 171.31 g/mol. Its IUPAC name is 1-butylcyclobutane-1-carbothioamide.

Molecular Properties

Compound Name1-butylcyclobutane-1-carbothioamide
PubChem CID145047182
Molecular FormulaC9H17NS
Molecular Weight171.31 g/mol
Exact Mass171.11
IUPAC Name1-butylcyclobutane-1-carbothioamide
SMILESCCCCC1(C(N)=S)CCC1
InChIInChI=1S/C9H17NS/c1-2-3-5-9(8(10)11)6-4-7-9/h2-7H2,1H3,(H2,10,11)
InChIKeyINIGFQKWVHSYKY-UHFFFAOYSA-N
XLogP2.63
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.31
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-butylcyclobutane-1-carbothioamide?
The IUPAC name of 1-butylcyclobutane-1-carbothioamide (CID 145047182) is 1-butylcyclobutane-1-carbothioamide.
What is the SMILES notation for 1-butylcyclobutane-1-carbothioamide?
The canonical SMILES for 1-butylcyclobutane-1-carbothioamide is CCCCC1(C(N)=S)CCC1.
What is the InChIKey of 1-butylcyclobutane-1-carbothioamide?
The InChIKey is INIGFQKWVHSYKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17NS/c1-2-3-5-9(8(10)11)6-4-7-9/h2-7H2,1H3,(H2,10,11).
What are the key properties of 1-butylcyclobutane-1-carbothioamide?
1-butylcyclobutane-1-carbothioamide has a molecular weight of 171.31 g/mol, XLogP of 2.63, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butylcyclobutane-1-carbothioamide is sourced from PubChem (CID 145047182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).