3-[butan-2-yl(ethyl)amino]propanethioamide

C9H20N2S — CID 43274551

IUPAC3-[butan-2-yl(ethyl)amino]propanethioamide
SMILESCCC(C)N(CC)CCC(N)=S
InChIInChI=1S/C9H20N2S/c1-4-8(3)11(5-2)7-6-9(10)12/h8H,4-7H2,1-3H3,(H2,10,12)
InChIKeyRBDLMYJQXYDDSW-UHFFFAOYSA-N
MW188.34 g/mol
LogP1.78
Rot. Bonds6

About 3-[butan-2-yl(ethyl)amino]propanethioamide

3-[butan-2-yl(ethyl)amino]propanethioamide (PubChem CID 43274551) has the molecular formula C9H20N2S and a molecular weight of 188.34 g/mol. Its IUPAC name is 3-[butan-2-yl(ethyl)amino]propanethioamide.

Molecular Properties

Compound Name3-[butan-2-yl(ethyl)amino]propanethioamide
PubChem CID43274551
Molecular FormulaC9H20N2S
Molecular Weight188.34 g/mol
Exact Mass188.13
IUPAC Name3-[butan-2-yl(ethyl)amino]propanethioamide
SMILESCCC(C)N(CC)CCC(N)=S
InChIInChI=1S/C9H20N2S/c1-4-8(3)11(5-2)7-6-9(10)12/h8H,4-7H2,1-3H3,(H2,10,12)
InChIKeyRBDLMYJQXYDDSW-UHFFFAOYSA-N
XLogP1.78
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.34
LogP ≤ 51.78
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

4-[butan-2-yl(ethyl)amino]-2,2-dimethylbutanethioamide
CID 65246972
3-(diethylamino)butanethioamide
CID 60913330
3-[2-methylpentyl(propan-2-yl)amino]propanethioamide
CID 62265710
3-[2-methoxyethyl(pentan-2-yl)amino]propanethioamide
CID 107895715
3-[butan-2-yl(ethyl)amino]propan-1-ol
CID 43509660
1-amino-4-[butan-2-yl(ethyl)amino]butan-2-ol
CID 64821778
3-[propan-2-yl(4,4,4-trifluorobutyl)amino]propanethioamide
CID 115513943
1-butan-2-yl-1-ethylthiourea
CID 43274502
3-[methyl(3-methylbutan-2-yl)amino]propanethioamide
CID 43570122
2-[(3-amino-3-sulfanylidenepropyl)-propan-2-ylamino]-N-methyl-N-propan-2-ylacetamide
CID 54997818
2-[(3-amino-3-oxopropyl)-butan-2-ylamino]acetic acid
CID 60833263
3-[butan-2-yl(butyl)amino]propanamide
CID 60648074

Frequently Asked Questions

What is the IUPAC name of 3-[butan-2-yl(ethyl)amino]propanethioamide?
The IUPAC name of 3-[butan-2-yl(ethyl)amino]propanethioamide (CID 43274551) is 3-[butan-2-yl(ethyl)amino]propanethioamide.
What is the SMILES notation for 3-[butan-2-yl(ethyl)amino]propanethioamide?
The canonical SMILES for 3-[butan-2-yl(ethyl)amino]propanethioamide is CCC(C)N(CC)CCC(N)=S.
What is the InChIKey of 3-[butan-2-yl(ethyl)amino]propanethioamide?
The InChIKey is RBDLMYJQXYDDSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H20N2S/c1-4-8(3)11(5-2)7-6-9(10)12/h8H,4-7H2,1-3H3,(H2,10,12).
What are the key properties of 3-[butan-2-yl(ethyl)amino]propanethioamide?
3-[butan-2-yl(ethyl)amino]propanethioamide has a molecular weight of 188.34 g/mol, XLogP of 1.78, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[butan-2-yl(ethyl)amino]propanethioamide is sourced from PubChem (CID 43274551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).