N-[2-(3,3-dimethylbutyl)phenyl]methanethioamide;8,8-dimethyl-3,4-dihydro-1H-cyclohepta[b]pyridine-2-thione

C25H34N2S2 — CID 143390425

IUPACN-[2-(3,3-dimethylbutyl)phenyl]methanethioamide;8,8-dimethyl-3,4-dihydro-1H-cyclohepta[b]pyridine-2-thione
SMILESCC(C)(C)CCc1ccccc1NC=S.CC1(C)C=CC=C2CCC(=S)NC2=C1
InChIInChI=1S/C13H19NS.C12H15NS/c1-13(2,3)9-8-11-6-4-5-7-12(11)14-10-15;1-12(2)7-3-4-9-5-6-11(14)13-10(9)8-12/h4-7,10H,8-9H2,1-3H3,(H,14,15);3-4,7-8H,5-6H2,1-2H3,(H,13,14)
InChIKeyKLUOGDQVUSGYOP-UHFFFAOYSA-N
MW426.70 g/mol
LogP7.14
Rot. Bonds4

About N-[2-(3,3-dimethylbutyl)phenyl]methanethioamide;8,8-dimethyl-3,4-dihydro-1H-cyclohepta[b]pyridine-2-thione

N-[2-(3,3-dimethylbutyl)phenyl]methanethioamide;8,8-dimethyl-3,4-dihydro-1H-cyclohepta[b]pyridine-2-thione (PubChem CID 143390425) has the molecular formula C25H34N2S2 and a molecular weight of 426.70 g/mol. Its IUPAC name is N-[2-(3,3-dimethylbutyl)phenyl]methanethioamide;8,8-dimethyl-3,4-dihydro-1H-cyclohepta[b]pyridine-2-thione.

Molecular Properties

Compound NameN-[2-(3,3-dimethylbutyl)phenyl]methanethioamide;8,8-dimethyl-3,4-dihydro-1H-cyclohepta[b]pyridine-2-thione
PubChem CID143390425
Molecular FormulaC25H34N2S2
Molecular Weight426.70 g/mol
Exact Mass426.22
IUPAC NameN-[2-(3,3-dimethylbutyl)phenyl]methanethioamide;8,8-dimethyl-3,4-dihydro-1H-cyclohepta[b]pyridine-2-thione
SMILESCC(C)(C)CCc1ccccc1NC=S.CC1(C)C=CC=C2CCC(=S)NC2=C1
InChIInChI=1S/C13H19NS.C12H15NS/c1-13(2,3)9-8-11-6-4-5-7-12(11)14-10-15;1-12(2)7-3-4-9-5-6-11(14)13-10(9)8-12/h4-7,10H,8-9H2,1-3H3,(H,14,15);3-4,7-8H,5-6H2,1-2H3,(H,13,14)
InChIKeyKLUOGDQVUSGYOP-UHFFFAOYSA-N
XLogP7.14
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.70
LogP ≤ 57.14
H-Bond Donors ≤ 52
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 N-[2-(3,3-dimethylbutyl)phenyl]methanethioamide;8,8-dimethyl-3,4-dihydro-1H-cyclohepta[b]pyridine-2-thione?
The IUPAC name of N-[2-(3,3-dimethylbutyl)phenyl]methanethioamide;8,8-dimethyl-3,4-dihydro-1H-cyclohepta[b]pyridine-2-thione (CID 143390425) is N-[2-(3,3-dimethylbutyl)phenyl]methanethioamide;8,8-dimethyl-3,4-dihydro-1H-cyclohepta[b]pyridine-2-thione.
What is the SMILES notation for N-[2-(3,3-dimethylbutyl)phenyl]methanethioamide;8,8-dimethyl-3,4-dihydro-1H-cyclohepta[b]pyridine-2-thione?
The canonical SMILES for N-[2-(3,3-dimethylbutyl)phenyl]methanethioamide;8,8-dimethyl-3,4-dihydro-1H-cyclohepta[b]pyridine-2-thione is CC(C)(C)CCc1ccccc1NC=S.CC1(C)C=CC=C2CCC(=S)NC2=C1.
What is the InChIKey of N-[2-(3,3-dimethylbutyl)phenyl]methanethioamide;8,8-dimethyl-3,4-dihydro-1H-cyclohepta[b]pyridine-2-thione?
The InChIKey is KLUOGDQVUSGYOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NS.C12H15NS/c1-13(2,3)9-8-11-6-4-5-7-12(11)14-10-15;1-12(2)7-3-4-9-5-6-11(14)13-10(9)8-12/h4-7,10H,8-9H2,1-3H3,(H,14,15);3-4,7-8H,5-6H2,1-2H3,(H,13,14).
What are the key properties of N-[2-(3,3-dimethylbutyl)phenyl]methanethioamide;8,8-dimethyl-3,4-dihydro-1H-cyclohepta[b]pyridine-2-thione?
N-[2-(3,3-dimethylbutyl)phenyl]methanethioamide;8,8-dimethyl-3,4-dihydro-1H-cyclohepta[b]pyridine-2-thione has a molecular weight of 426.70 g/mol, XLogP of 7.14, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3,3-dimethylbutyl)phenyl]methanethioamide;8,8-dimethyl-3,4-dihydro-1H-cyclohepta[b]pyridine-2-thione is sourced from PubChem (CID 143390425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).