2-[1-[[butan-2-yl(butyl)amino]methyl]cyclopropyl]ethanethioamide

C14H28N2S — CID 65498090

IUPAC2-[1-[[butan-2-yl(butyl)amino]methyl]cyclopropyl]ethanethioamide
SMILESCCCCN(CC1(CC(N)=S)CC1)C(C)CC
InChIInChI=1S/C14H28N2S/c1-4-6-9-16(12(3)5-2)11-14(7-8-14)10-13(15)17/h12H,4-11H2,1-3H3,(H2,15,17)
InChIKeyZLGTXLGETZLLCG-UHFFFAOYSA-N
MW256.46 g/mol
LogP3.34
Rot. Bonds9

About 2-[1-[[butan-2-yl(butyl)amino]methyl]cyclopropyl]ethanethioamide

2-[1-[[butan-2-yl(butyl)amino]methyl]cyclopropyl]ethanethioamide (PubChem CID 65498090) has the molecular formula C14H28N2S and a molecular weight of 256.46 g/mol. Its IUPAC name is 2-[1-[[butan-2-yl(butyl)amino]methyl]cyclopropyl]ethanethioamide.

Molecular Properties

Compound Name2-[1-[[butan-2-yl(butyl)amino]methyl]cyclopropyl]ethanethioamide
PubChem CID65498090
Molecular FormulaC14H28N2S
Molecular Weight256.46 g/mol
Exact Mass256.20
IUPAC Name2-[1-[[butan-2-yl(butyl)amino]methyl]cyclopropyl]ethanethioamide
SMILESCCCCN(CC1(CC(N)=S)CC1)C(C)CC
InChIInChI=1S/C14H28N2S/c1-4-6-9-16(12(3)5-2)11-14(7-8-14)10-13(15)17/h12H,4-11H2,1-3H3,(H2,15,17)
InChIKeyZLGTXLGETZLLCG-UHFFFAOYSA-N
XLogP3.34
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.46
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-[1-[[2-methoxyethyl(1-methoxypropan-2-yl)amino]methyl]cyclopropyl]ethanethioamide
CID 65498299
2-[1-[[2-methylpropyl(pentan-3-yl)amino]methyl]cyclopropyl]ethanethioamide
CID 79484038
2-[1-(diethylaminomethyl)cyclopropyl]ethanethioamide
CID 65498282
2-[1-[[bis(2-methylpropyl)amino]methyl]cyclopropyl]ethanethioamide
CID 65495325
N-butan-2-yl-N-[[4-[(propan-2-ylamino)methyl]oxan-4-yl]methyl]butan-1-amine
CID 62391874
2-[1-[[2-(dimethylamino)ethyl-methylamino]methyl]cyclopropyl]ethanethioamide
CID 65495976
4-[butan-2-yl(butyl)amino]-2,2-dimethylbutanethioamide
CID 65249143
2-[1-[[bis(2-methoxyethyl)amino]methyl]cyclopropyl]ethanethioamide
CID 65496597
3-[butan-2-yl(butyl)amino]propanamide
CID 60648074
2-[1-[[3-methoxypropyl(methyl)amino]methyl]cyclopropyl]ethanethioamide
CID 65496818
N-butan-2-yl-N-butyl-1-carbamothioylcyclopropane-1-carboxamide
CID 80589820
2-[1-[[butan-2-yl(methyl)amino]methyl]cyclopropyl]-N'-hydroxyethanimidamide
CID 77071512

Frequently Asked Questions

What is the IUPAC name of 2-[1-[[butan-2-yl(butyl)amino]methyl]cyclopropyl]ethanethioamide?
The IUPAC name of 2-[1-[[butan-2-yl(butyl)amino]methyl]cyclopropyl]ethanethioamide (CID 65498090) is 2-[1-[[butan-2-yl(butyl)amino]methyl]cyclopropyl]ethanethioamide.
What is the SMILES notation for 2-[1-[[butan-2-yl(butyl)amino]methyl]cyclopropyl]ethanethioamide?
The canonical SMILES for 2-[1-[[butan-2-yl(butyl)amino]methyl]cyclopropyl]ethanethioamide is CCCCN(CC1(CC(N)=S)CC1)C(C)CC.
What is the InChIKey of 2-[1-[[butan-2-yl(butyl)amino]methyl]cyclopropyl]ethanethioamide?
The InChIKey is ZLGTXLGETZLLCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H28N2S/c1-4-6-9-16(12(3)5-2)11-14(7-8-14)10-13(15)17/h12H,4-11H2,1-3H3,(H2,15,17).
What are the key properties of 2-[1-[[butan-2-yl(butyl)amino]methyl]cyclopropyl]ethanethioamide?
2-[1-[[butan-2-yl(butyl)amino]methyl]cyclopropyl]ethanethioamide has a molecular weight of 256.46 g/mol, XLogP of 3.34, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[[butan-2-yl(butyl)amino]methyl]cyclopropyl]ethanethioamide is sourced from PubChem (CID 65498090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).