N-(4-butylphenyl)pyrrolidine-1-carbothioamide

C15H22N2S — CID 19653621

IUPACN-(4-butylphenyl)pyrrolidine-1-carbothioamide
SMILESCCCCc1ccc(NC(=S)N2CCCC2)cc1
InChIInChI=1S/C15H22N2S/c1-2-3-6-13-7-9-14(10-8-13)16-15(18)17-11-4-5-12-17/h7-10H,2-6,11-12H2,1H3,(H,16,18)
InChIKeyLUDAMWSZJVOJTF-UHFFFAOYSA-N
MW262.42 g/mol
LogP3.82
Rot. Bonds4

About N-(4-butylphenyl)pyrrolidine-1-carbothioamide

N-(4-butylphenyl)pyrrolidine-1-carbothioamide (PubChem CID 19653621) has the molecular formula C15H22N2S and a molecular weight of 262.42 g/mol. Its IUPAC name is N-(4-butylphenyl)pyrrolidine-1-carbothioamide.

Molecular Properties

Compound NameN-(4-butylphenyl)pyrrolidine-1-carbothioamide
PubChem CID19653621
Molecular FormulaC15H22N2S
Molecular Weight262.42 g/mol
Exact Mass262.15
IUPAC NameN-(4-butylphenyl)pyrrolidine-1-carbothioamide
SMILESCCCCc1ccc(NC(=S)N2CCCC2)cc1
InChIInChI=1S/C15H22N2S/c1-2-3-6-13-7-9-14(10-8-13)16-15(18)17-11-4-5-12-17/h7-10H,2-6,11-12H2,1H3,(H,16,18)
InChIKeyLUDAMWSZJVOJTF-UHFFFAOYSA-N
XLogP3.82
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.42
LogP ≤ 53.82
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 N-(4-butylphenyl)pyrrolidine-1-carbothioamide?
The IUPAC name of N-(4-butylphenyl)pyrrolidine-1-carbothioamide (CID 19653621) is N-(4-butylphenyl)pyrrolidine-1-carbothioamide.
What is the SMILES notation for N-(4-butylphenyl)pyrrolidine-1-carbothioamide?
The canonical SMILES for N-(4-butylphenyl)pyrrolidine-1-carbothioamide is CCCCc1ccc(NC(=S)N2CCCC2)cc1.
What is the InChIKey of N-(4-butylphenyl)pyrrolidine-1-carbothioamide?
The InChIKey is LUDAMWSZJVOJTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2S/c1-2-3-6-13-7-9-14(10-8-13)16-15(18)17-11-4-5-12-17/h7-10H,2-6,11-12H2,1H3,(H,16,18).
What are the key properties of N-(4-butylphenyl)pyrrolidine-1-carbothioamide?
N-(4-butylphenyl)pyrrolidine-1-carbothioamide has a molecular weight of 262.42 g/mol, XLogP of 3.82, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-butylphenyl)pyrrolidine-1-carbothioamide is sourced from PubChem (CID 19653621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).