N-[2-(5,5,7-trimethylcyclohepta-1,3,6-trien-1-yl)ethyl]methanethioamide

C13H19NS — CID 143260131

IUPACN-[2-(5,5,7-trimethylcyclohepta-1,3,6-trien-1-yl)ethyl]methanethioamide
SMILESCC1=CC(C)(C)C=CC=C1CCNC=S
InChIInChI=1S/C13H19NS/c1-11-9-13(2,3)7-4-5-12(11)6-8-14-10-15/h4-5,7,9-10H,6,8H2,1-3H3,(H,14,15)
InChIKeyBYRSPALHVZUFII-UHFFFAOYSA-N
MW221.37 g/mol
LogP3.39
Rot. Bonds4

About N-[2-(5,5,7-trimethylcyclohepta-1,3,6-trien-1-yl)ethyl]methanethioamide

N-[2-(5,5,7-trimethylcyclohepta-1,3,6-trien-1-yl)ethyl]methanethioamide (PubChem CID 143260131) has the molecular formula C13H19NS and a molecular weight of 221.37 g/mol. Its IUPAC name is N-[2-(5,5,7-trimethylcyclohepta-1,3,6-trien-1-yl)ethyl]methanethioamide.

Molecular Properties

Compound NameN-[2-(5,5,7-trimethylcyclohepta-1,3,6-trien-1-yl)ethyl]methanethioamide
PubChem CID143260131
Molecular FormulaC13H19NS
Molecular Weight221.37 g/mol
Exact Mass221.12
IUPAC NameN-[2-(5,5,7-trimethylcyclohepta-1,3,6-trien-1-yl)ethyl]methanethioamide
SMILESCC1=CC(C)(C)C=CC=C1CCNC=S
InChIInChI=1S/C13H19NS/c1-11-9-13(2,3)7-4-5-12(11)6-8-14-10-15/h4-5,7,9-10H,6,8H2,1-3H3,(H,14,15)
InChIKeyBYRSPALHVZUFII-UHFFFAOYSA-N
XLogP3.39
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.37
LogP ≤ 53.39
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 N-[2-(5,5,7-trimethylcyclohepta-1,3,6-trien-1-yl)ethyl]methanethioamide 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

3-cyclohepta-1,3,6-trien-1-yl-N-methylpropan-1-amine
CID 142019020
N-(cyclohepta-2,4,6-trien-1-ylmethyl)methanethioamide;ethane
CID 142134850
8,8-dimethyl-3,4-dihydro-2H-cyclohepta[c]pyridine-1-thione
CID 143253436
8,8-dimethyl-2,4-dihydro-1H-cyclohepta[c]pyridine-3-thione
CID 143253685
3-Methyl-7-[2-(methylamino)ethyl]cyclohepta-1,4,6-triene-1-carbothialdehyde
CID 143294770
ethane;N-methanethioyl-5,5,7-trimethylcyclohepta-1,3,6-triene-1-carbothioamide
CID 143347498
8,8-dimethyl-2,4-dihydro-1H-cyclohepta[c]pyridine-3-thione;ethane
CID 143390473
N-[(Z,3E)-3-propylidenehept-4-en-2-yl]methanethioamide
CID 142153733
CID 142236750
CID 142236750
N-(3,3-dimethyl-7-propylcyclohepta-1,4,6-trien-1-yl)methanethioamide
CID 143347497
3-cyclohepta-1,6-dien-1-yl-N-methylpropan-1-amine
CID 144029385

Frequently Asked Questions

What is the IUPAC name of N-[2-(5,5,7-trimethylcyclohepta-1,3,6-trien-1-yl)ethyl]methanethioamide?
The IUPAC name of N-[2-(5,5,7-trimethylcyclohepta-1,3,6-trien-1-yl)ethyl]methanethioamide (CID 143260131) is N-[2-(5,5,7-trimethylcyclohepta-1,3,6-trien-1-yl)ethyl]methanethioamide.
What is the SMILES notation for N-[2-(5,5,7-trimethylcyclohepta-1,3,6-trien-1-yl)ethyl]methanethioamide?
The canonical SMILES for N-[2-(5,5,7-trimethylcyclohepta-1,3,6-trien-1-yl)ethyl]methanethioamide is CC1=CC(C)(C)C=CC=C1CCNC=S.
What is the InChIKey of N-[2-(5,5,7-trimethylcyclohepta-1,3,6-trien-1-yl)ethyl]methanethioamide?
The InChIKey is BYRSPALHVZUFII-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NS/c1-11-9-13(2,3)7-4-5-12(11)6-8-14-10-15/h4-5,7,9-10H,6,8H2,1-3H3,(H,14,15).
What are the key properties of N-[2-(5,5,7-trimethylcyclohepta-1,3,6-trien-1-yl)ethyl]methanethioamide?
N-[2-(5,5,7-trimethylcyclohepta-1,3,6-trien-1-yl)ethyl]methanethioamide has a molecular weight of 221.37 g/mol, XLogP of 3.39, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(5,5,7-trimethylcyclohepta-1,3,6-trien-1-yl)ethyl]methanethioamide is sourced from PubChem (CID 143260131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).