2-methylicosanethioamide

C21H43NS — CID 23451986

IUPAC2-methylicosanethioamide
SMILESCCCCCCCCCCCCCCCCCCC(C)C(N)=S
InChIInChI=1S/C21H43NS/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(2)21(22)23/h20H,3-19H2,1-2H3,(H2,22,23)
InChIKeyCIZCVXQWYKRREZ-UHFFFAOYSA-N
MW341.65 g/mol
LogP7.56
Rot. Bonds18

About 2-methylicosanethioamide

2-methylicosanethioamide (PubChem CID 23451986) has the molecular formula C21H43NS and a molecular weight of 341.65 g/mol. Its IUPAC name is 2-methylicosanethioamide.

Molecular Properties

Compound Name2-methylicosanethioamide
PubChem CID23451986
Molecular FormulaC21H43NS
Molecular Weight341.65 g/mol
Exact Mass341.31
IUPAC Name2-methylicosanethioamide
SMILESCCCCCCCCCCCCCCCCCCC(C)C(N)=S
InChIInChI=1S/C21H43NS/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(2)21(22)23/h20H,3-19H2,1-2H3,(H2,22,23)
InChIKeyCIZCVXQWYKRREZ-UHFFFAOYSA-N
XLogP7.56
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds18
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500341.65
LogP ≤ 57.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 2-methylicosanethioamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

O-ethyl 2-methyldecanethioate
CID 154148203
2,6-dimethylheptanethioamide
CID 54021693
2-aminoheptanethioamide
CID 54382864
sodium;hydride;2-methyloctanamide
CID 174470127
tetradecan-2-ylthiourea
CID 21132755
2-methylheptanamide;2-methylhexanamide
CID 160718848
2-methyloctanoyl 2-methyloctaneperoxoate
CID 71367675
2-acetyloctanethioamide
CID 141048820
hydroxylamine;2-methylnonadecane
CID 87902402
tris(decan-2-yl)phosphane
CID 90108783
3-methyloctadecan-2-one
CID 89177698
3-methylundecan-2-one
CID 12634600

Frequently Asked Questions

What is the IUPAC name of 2-methylicosanethioamide?
The IUPAC name of 2-methylicosanethioamide (CID 23451986) is 2-methylicosanethioamide.
What is the SMILES notation for 2-methylicosanethioamide?
The canonical SMILES for 2-methylicosanethioamide is CCCCCCCCCCCCCCCCCCC(C)C(N)=S.
What is the InChIKey of 2-methylicosanethioamide?
The InChIKey is CIZCVXQWYKRREZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H43NS/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(2)21(22)23/h20H,3-19H2,1-2H3,(H2,22,23).
What are the key properties of 2-methylicosanethioamide?
2-methylicosanethioamide has a molecular weight of 341.65 g/mol, XLogP of 7.56, 18 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylicosanethioamide is sourced from PubChem (CID 23451986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).