2-[butyl(methyl)amino]-2-(1H-pyrrol-2-yl)ethanethioamide

C11H19N3S — CID 84749884

IUPAC2-[butyl(methyl)amino]-2-(1H-pyrrol-2-yl)ethanethioamide
SMILESCCCCN(C)C(C(N)=S)c1ccc[nH]1
InChIInChI=1S/C11H19N3S/c1-3-4-8-14(2)10(11(12)15)9-6-5-7-13-9/h5-7,10,13H,3-4,8H2,1-2H3,(H2,12,15)
InChIKeyFJDPWJUANZJFAN-UHFFFAOYSA-N
MW225.36 g/mol
LogP2.07
Rot. Bonds6

About 2-[butyl(methyl)amino]-2-(1H-pyrrol-2-yl)ethanethioamide

2-[butyl(methyl)amino]-2-(1H-pyrrol-2-yl)ethanethioamide (PubChem CID 84749884) has the molecular formula C11H19N3S and a molecular weight of 225.36 g/mol. Its IUPAC name is 2-[butyl(methyl)amino]-2-(1H-pyrrol-2-yl)ethanethioamide.

Molecular Properties

Compound Name2-[butyl(methyl)amino]-2-(1H-pyrrol-2-yl)ethanethioamide
PubChem CID84749884
Molecular FormulaC11H19N3S
Molecular Weight225.36 g/mol
Exact Mass225.13
IUPAC Name2-[butyl(methyl)amino]-2-(1H-pyrrol-2-yl)ethanethioamide
SMILESCCCCN(C)C(C(N)=S)c1ccc[nH]1
InChIInChI=1S/C11H19N3S/c1-3-4-8-14(2)10(11(12)15)9-6-5-7-13-9/h5-7,10,13H,3-4,8H2,1-2H3,(H2,12,15)
InChIKeyFJDPWJUANZJFAN-UHFFFAOYSA-N
XLogP2.07
TPSA45.05 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.36
LogP ≤ 52.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-[butyl(methyl)amino]-2-(3-fluorophenyl)ethanethioamide
CID 84749871
2-[butyl(methyl)amino]-2-(4-ethoxyphenyl)ethanethioamide
CID 84749859
N,N-dibutyl-1-(1H-pyrrol-2-yl)ethane-1,2-diamine
CID 82041457
(1S)-1-(1H-pyrrol-2-yl)hexan-1-amine;hydrochloride
CID 171221230
2-heptan-3-yl-1H-pyrrole
CID 151647430
(1S)-1-(1H-pyrrol-2-yl)butan-1-amine
CID 96637438
2-[butyl(ethyl)amino]-2-(4-fluorophenyl)ethanethioamide
CID 84749057
N-butyl-N-methyl-2-sulfanylidene-1H-pyridine-3-carboxamide
CID 52561835
2-[2-hydroxyethyl(methyl)amino]-2-phenylethanethioamide
CID 84749659
2-hexan-3-yl-1H-pyrrole
CID 91299490
1-(1H-pyrrol-2-yl)butan-1-ol
CID 57024972
2-[butyl(ethyl)amino]-2-(3-hydroxyphenyl)ethanethioamide
CID 84749068

Frequently Asked Questions

What is the IUPAC name of 2-[butyl(methyl)amino]-2-(1H-pyrrol-2-yl)ethanethioamide?
The IUPAC name of 2-[butyl(methyl)amino]-2-(1H-pyrrol-2-yl)ethanethioamide (CID 84749884) is 2-[butyl(methyl)amino]-2-(1H-pyrrol-2-yl)ethanethioamide.
What is the SMILES notation for 2-[butyl(methyl)amino]-2-(1H-pyrrol-2-yl)ethanethioamide?
The canonical SMILES for 2-[butyl(methyl)amino]-2-(1H-pyrrol-2-yl)ethanethioamide is CCCCN(C)C(C(N)=S)c1ccc[nH]1.
What is the InChIKey of 2-[butyl(methyl)amino]-2-(1H-pyrrol-2-yl)ethanethioamide?
The InChIKey is FJDPWJUANZJFAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19N3S/c1-3-4-8-14(2)10(11(12)15)9-6-5-7-13-9/h5-7,10,13H,3-4,8H2,1-2H3,(H2,12,15).
What are the key properties of 2-[butyl(methyl)amino]-2-(1H-pyrrol-2-yl)ethanethioamide?
2-[butyl(methyl)amino]-2-(1H-pyrrol-2-yl)ethanethioamide has a molecular weight of 225.36 g/mol, XLogP of 2.07, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[butyl(methyl)amino]-2-(1H-pyrrol-2-yl)ethanethioamide is sourced from PubChem (CID 84749884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).