3-(butylamino)-2,2-dimethylpropanethioamide

C9H20N2S — CID 174909030

IUPAC3-(butylamino)-2,2-dimethylpropanethioamide
SMILESCCCCNCC(C)(C)C(N)=S
InChIInChI=1S/C9H20N2S/c1-4-5-6-11-7-9(2,3)8(10)12/h11H,4-7H2,1-3H3,(H2,10,12)
InChIKeyGQZRNOYFANLPIH-UHFFFAOYSA-N
MW188.34 g/mol
LogP1.69
Rot. Bonds6

About 3-(butylamino)-2,2-dimethylpropanethioamide

3-(butylamino)-2,2-dimethylpropanethioamide (PubChem CID 174909030) has the molecular formula C9H20N2S and a molecular weight of 188.34 g/mol. Its IUPAC name is 3-(butylamino)-2,2-dimethylpropanethioamide.

Molecular Properties

Compound Name3-(butylamino)-2,2-dimethylpropanethioamide
PubChem CID174909030
Molecular FormulaC9H20N2S
Molecular Weight188.34 g/mol
Exact Mass188.13
IUPAC Name3-(butylamino)-2,2-dimethylpropanethioamide
SMILESCCCCNCC(C)(C)C(N)=S
InChIInChI=1S/C9H20N2S/c1-4-5-6-11-7-9(2,3)8(10)12/h11H,4-7H2,1-3H3,(H2,10,12)
InChIKeyGQZRNOYFANLPIH-UHFFFAOYSA-N
XLogP1.69
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.34
LogP ≤ 51.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(butylamino)-2,2-dimethylpropanethioamide?
The IUPAC name of 3-(butylamino)-2,2-dimethylpropanethioamide (CID 174909030) is 3-(butylamino)-2,2-dimethylpropanethioamide.
What is the SMILES notation for 3-(butylamino)-2,2-dimethylpropanethioamide?
The canonical SMILES for 3-(butylamino)-2,2-dimethylpropanethioamide is CCCCNCC(C)(C)C(N)=S.
What is the InChIKey of 3-(butylamino)-2,2-dimethylpropanethioamide?
The InChIKey is GQZRNOYFANLPIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H20N2S/c1-4-5-6-11-7-9(2,3)8(10)12/h11H,4-7H2,1-3H3,(H2,10,12).
What are the key properties of 3-(butylamino)-2,2-dimethylpropanethioamide?
3-(butylamino)-2,2-dimethylpropanethioamide has a molecular weight of 188.34 g/mol, XLogP of 1.69, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(butylamino)-2,2-dimethylpropanethioamide is sourced from PubChem (CID 174909030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).