2,2,4-trimethylpentanethioamide

C8H17NS — CID 126620843

IUPAC2,2,4-trimethylpentanethioamide
SMILESCC(C)CC(C)(C)C(N)=S
InChIInChI=1S/C8H17NS/c1-6(2)5-8(3,4)7(9)10/h6H,5H2,1-4H3,(H2,9,10)
InChIKeyDDVUTUGURWBDHC-UHFFFAOYSA-N
MW159.30 g/mol
LogP2.34
Rot. Bonds3

About 2,2,4-trimethylpentanethioamide

2,2,4-trimethylpentanethioamide (PubChem CID 126620843) has the molecular formula C8H17NS and a molecular weight of 159.30 g/mol. Its IUPAC name is 2,2,4-trimethylpentanethioamide.

Molecular Properties

Compound Name2,2,4-trimethylpentanethioamide
PubChem CID126620843
Molecular FormulaC8H17NS
Molecular Weight159.30 g/mol
Exact Mass159.11
IUPAC Name2,2,4-trimethylpentanethioamide
SMILESCC(C)CC(C)(C)C(N)=S
InChIInChI=1S/C8H17NS/c1-6(2)5-8(3,4)7(9)10/h6H,5H2,1-4H3,(H2,9,10)
InChIKeyDDVUTUGURWBDHC-UHFFFAOYSA-N
XLogP2.34
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500159.30
LogP ≤ 52.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

3-amino-2,2-dimethylpropanethioamide
CID 82502414
3,3,5-trimethyl-2-methylidenehexanamide
CID 139781680
5-[bis(2-methylpropyl)amino]-2,2-dimethylpentanethioamide
CID 65260345
3,3,5-trimethylhexan-2-one
CID 2776079
2-carbamoyl-2,4-dimethylpentanoic acid
CID 114899918
2,2-dimethyl-5-[2-methylpropyl(propan-2-yl)amino]pentanethioamide
CID 65260199
4-(3,3-dimethylbutoxy)-2,2-dimethylbutanethioamide
CID 66234741
(2R)-2-amino-2,4-dimethylpentanamide
CID 14037824
4-[butan-2-yl(ethyl)amino]-2,2-dimethylbutanethioamide
CID 65246972
(2S)-2,4-dimethyl-2-propan-2-ylpentanamide
CID 89006805
5,5,7-trimethyl-2,4-dimethylideneoctan-1-amine
CID 163596317
(1-methylcyclopentyl) 2,2,4-trimethylpentanoate
CID 148692117

Frequently Asked Questions

What is the IUPAC name of 2,2,4-trimethylpentanethioamide?
The IUPAC name of 2,2,4-trimethylpentanethioamide (CID 126620843) is 2,2,4-trimethylpentanethioamide.
What is the SMILES notation for 2,2,4-trimethylpentanethioamide?
The canonical SMILES for 2,2,4-trimethylpentanethioamide is CC(C)CC(C)(C)C(N)=S.
What is the InChIKey of 2,2,4-trimethylpentanethioamide?
The InChIKey is DDVUTUGURWBDHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H17NS/c1-6(2)5-8(3,4)7(9)10/h6H,5H2,1-4H3,(H2,9,10).
What are the key properties of 2,2,4-trimethylpentanethioamide?
2,2,4-trimethylpentanethioamide has a molecular weight of 159.30 g/mol, XLogP of 2.34, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,4-trimethylpentanethioamide is sourced from PubChem (CID 126620843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).