2-carbamothioyl-5,9-dimethyl-2-pyridin-2-yldecanoic acid

C18H28N2O2S — CID 88623289

IUPAC2-carbamothioyl-5,9-dimethyl-2-pyridin-2-yldecanoic acid
SMILESCC(C)CCCC(C)CCC(C(=O)O)(C(N)=S)c1ccccn1
InChIInChI=1S/C18H28N2O2S/c1-13(2)7-6-8-14(3)10-11-18(16(19)23,17(21)22)15-9-4-5-12-20-15/h4-5,9,12-14H,6-8,10-11H2,1-3H3,(H2,19,23)(H,21,22)
InChIKeyRBXYSGUCIKSIOW-UHFFFAOYSA-N
MW336.50 g/mol
LogP3.93
Rot. Bonds10

About 2-carbamothioyl-5,9-dimethyl-2-pyridin-2-yldecanoic acid

2-carbamothioyl-5,9-dimethyl-2-pyridin-2-yldecanoic acid (PubChem CID 88623289) has the molecular formula C18H28N2O2S and a molecular weight of 336.50 g/mol. Its IUPAC name is 2-carbamothioyl-5,9-dimethyl-2-pyridin-2-yldecanoic acid.

Molecular Properties

Compound Name2-carbamothioyl-5,9-dimethyl-2-pyridin-2-yldecanoic acid
PubChem CID88623289
Molecular FormulaC18H28N2O2S
Molecular Weight336.50 g/mol
Exact Mass336.19
IUPAC Name2-carbamothioyl-5,9-dimethyl-2-pyridin-2-yldecanoic acid
SMILESCC(C)CCCC(C)CCC(C(=O)O)(C(N)=S)c1ccccn1
InChIInChI=1S/C18H28N2O2S/c1-13(2)7-6-8-14(3)10-11-18(16(19)23,17(21)22)15-9-4-5-12-20-15/h4-5,9,12-14H,6-8,10-11H2,1-3H3,(H2,19,23)(H,21,22)
InChIKeyRBXYSGUCIKSIOW-UHFFFAOYSA-N
XLogP3.93
TPSA76.21 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.50
LogP ≤ 53.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-carbamothioyl-5,9-dimethyl-2-pyridin-2-yldecanoic acid 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

2-[2-[di(propan-2-yl)amino]ethyl]-5-methyl-2-pyridin-2-ylhexanamide
CID 12923164
2-hydroxy-3-methyl-2-pyridin-2-ylbutanoic acid
CID 83698678
3-methyl-3-pyridin-2-ylbutanamide
CID 67998308
2-(2-methylpropylamino)-2-pyridin-2-ylpropanoic acid
CID 61001676
2-amino-2-pyridin-2-ylpropanoic acid
CID 4241373
2-(2,2-dimethylpropyl)-4,4-dimethyl-2-pyridin-2-ylpentanamide
CID 3054960
2-[2-(diethylamino)ethyl]-4-methyl-2-pyridin-2-ylpentanamide
CID 12923166
2-[2-[di(propan-2-yl)amino]ethyl]-3-methyl-2-pyridin-2-ylbutanamide
CID 12923157
5-methyl-1-pyridin-2-ylhexan-1-ol
CID 83158842
6-methyl-2,2-diphenylheptanoic acid
CID 141362939
3-bromo-2-propan-2-yl-2-pyridin-2-yl-3-(2H-tetrazol-5-yl)butanoic acid
CID 140792517
2,2-dimethylpropanoic acid;pyridin-2-amine
CID 175228101

Frequently Asked Questions

What is the IUPAC name of 2-carbamothioyl-5,9-dimethyl-2-pyridin-2-yldecanoic acid?
The IUPAC name of 2-carbamothioyl-5,9-dimethyl-2-pyridin-2-yldecanoic acid (CID 88623289) is 2-carbamothioyl-5,9-dimethyl-2-pyridin-2-yldecanoic acid.
What is the SMILES notation for 2-carbamothioyl-5,9-dimethyl-2-pyridin-2-yldecanoic acid?
The canonical SMILES for 2-carbamothioyl-5,9-dimethyl-2-pyridin-2-yldecanoic acid is CC(C)CCCC(C)CCC(C(=O)O)(C(N)=S)c1ccccn1.
What is the InChIKey of 2-carbamothioyl-5,9-dimethyl-2-pyridin-2-yldecanoic acid?
The InChIKey is RBXYSGUCIKSIOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N2O2S/c1-13(2)7-6-8-14(3)10-11-18(16(19)23,17(21)22)15-9-4-5-12-20-15/h4-5,9,12-14H,6-8,10-11H2,1-3H3,(H2,19,23)(H,21,22).
What are the key properties of 2-carbamothioyl-5,9-dimethyl-2-pyridin-2-yldecanoic acid?
2-carbamothioyl-5,9-dimethyl-2-pyridin-2-yldecanoic acid has a molecular weight of 336.50 g/mol, XLogP of 3.93, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-carbamothioyl-5,9-dimethyl-2-pyridin-2-yldecanoic acid is sourced from PubChem (CID 88623289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).