N-butylthiane-2-carboxamide

C10H19NOS — CID 110848251

IUPACN-butylthiane-2-carboxamide
SMILESCCCCNC(=O)C1CCCCS1
InChIInChI=1S/C10H19NOS/c1-2-3-7-11-10(12)9-6-4-5-8-13-9/h9H,2-8H2,1H3,(H,11,12)
InChIKeyCBXDZLXJZFCLGU-UHFFFAOYSA-N
MW201.33 g/mol
LogP2.19
Rot. Bonds4

About N-butylthiane-2-carboxamide

N-butylthiane-2-carboxamide (PubChem CID 110848251) has the molecular formula C10H19NOS and a molecular weight of 201.33 g/mol. Its IUPAC name is N-butylthiane-2-carboxamide.

Molecular Properties

Compound NameN-butylthiane-2-carboxamide
PubChem CID110848251
Molecular FormulaC10H19NOS
Molecular Weight201.33 g/mol
Exact Mass201.12
IUPAC NameN-butylthiane-2-carboxamide
SMILESCCCCNC(=O)C1CCCCS1
InChIInChI=1S/C10H19NOS/c1-2-3-7-11-10(12)9-6-4-5-8-13-9/h9H,2-8H2,1H3,(H,11,12)
InChIKeyCBXDZLXJZFCLGU-UHFFFAOYSA-N
XLogP2.19
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.33
LogP ≤ 52.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-(3-hydroxypropyl)thiane-2-carboxamide
CID 80595762
N-(4-chlorobutyl)thiane-2-carboxamide
CID 106845450
N-(3-sulfamoylpropyl)thiane-2-carboxamide
CID 80596435
N-(6-hydroxyhexyl)thiolane-2-carboxamide
CID 103919325
N-(2-hydroxy-2-methylbutyl)thiane-2-carboxamide
CID 80595877
N-[2-(2-hydroxyethoxy)ethyl]thiane-2-carboxamide
CID 80596299
N-(3-chlorobutyl)thiolane-2-carboxamide
CID 114302010
3-hydroxy-3-methyl-4-(thiane-2-carbonylamino)butanoic acid
CID 80594769
1-(thiolan-2-yl)dodecan-1-one
CID 65427493
1-(thiolan-2-yl)heptan-1-one
CID 80621940
N-[(3-hydroxycyclobutyl)methyl]thiane-2-carboxamide
CID 80595405
N-(3-oxopentan-2-yl)thiane-2-carboxamide
CID 80593884

Frequently Asked Questions

What is the IUPAC name of N-butylthiane-2-carboxamide?
The IUPAC name of N-butylthiane-2-carboxamide (CID 110848251) is N-butylthiane-2-carboxamide.
What is the SMILES notation for N-butylthiane-2-carboxamide?
The canonical SMILES for N-butylthiane-2-carboxamide is CCCCNC(=O)C1CCCCS1.
What is the InChIKey of N-butylthiane-2-carboxamide?
The InChIKey is CBXDZLXJZFCLGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H19NOS/c1-2-3-7-11-10(12)9-6-4-5-8-13-9/h9H,2-8H2,1H3,(H,11,12).
What are the key properties of N-butylthiane-2-carboxamide?
N-butylthiane-2-carboxamide has a molecular weight of 201.33 g/mol, XLogP of 2.19, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-butylthiane-2-carboxamide is sourced from PubChem (CID 110848251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).