4-[methyl(propan-2-yl)amino]butanethioamide

C8H18N2S — CID 24692179

IUPAC4-[methyl(propan-2-yl)amino]butanethioamide
SMILESCC(C)N(C)CCCC(N)=S
InChIInChI=1S/C8H18N2S/c1-7(2)10(3)6-4-5-8(9)11/h7H,4-6H2,1-3H3,(H2,9,11)
InChIKeyKXVDPZSGYHOHIC-UHFFFAOYSA-N
MW174.31 g/mol
LogP1.39
Rot. Bonds5

About 4-[methyl(propan-2-yl)amino]butanethioamide

4-[methyl(propan-2-yl)amino]butanethioamide (PubChem CID 24692179) has the molecular formula C8H18N2S and a molecular weight of 174.31 g/mol. Its IUPAC name is 4-[methyl(propan-2-yl)amino]butanethioamide.

Molecular Properties

Compound Name4-[methyl(propan-2-yl)amino]butanethioamide
PubChem CID24692179
Molecular FormulaC8H18N2S
Molecular Weight174.31 g/mol
Exact Mass174.12
IUPAC Name4-[methyl(propan-2-yl)amino]butanethioamide
SMILESCC(C)N(C)CCCC(N)=S
InChIInChI=1S/C8H18N2S/c1-7(2)10(3)6-4-5-8(9)11/h7H,4-6H2,1-3H3,(H2,9,11)
InChIKeyKXVDPZSGYHOHIC-UHFFFAOYSA-N
XLogP1.39
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.31
LogP ≤ 51.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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 4-[methyl(propan-2-yl)amino]butanethioamide?
The IUPAC name of 4-[methyl(propan-2-yl)amino]butanethioamide (CID 24692179) is 4-[methyl(propan-2-yl)amino]butanethioamide.
What is the SMILES notation for 4-[methyl(propan-2-yl)amino]butanethioamide?
The canonical SMILES for 4-[methyl(propan-2-yl)amino]butanethioamide is CC(C)N(C)CCCC(N)=S.
What is the InChIKey of 4-[methyl(propan-2-yl)amino]butanethioamide?
The InChIKey is KXVDPZSGYHOHIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H18N2S/c1-7(2)10(3)6-4-5-8(9)11/h7H,4-6H2,1-3H3,(H2,9,11).
What are the key properties of 4-[methyl(propan-2-yl)amino]butanethioamide?
4-[methyl(propan-2-yl)amino]butanethioamide has a molecular weight of 174.31 g/mol, XLogP of 1.39, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[methyl(propan-2-yl)amino]butanethioamide is sourced from PubChem (CID 24692179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).