N-(3,3-dimethyl-7-propylcyclohepta-1,4,6-trien-1-yl)methanethioamide

C13H19NS — CID 143347497

IUPACN-(3,3-dimethyl-7-propylcyclohepta-1,4,6-trien-1-yl)methanethioamide
SMILESCCCC1=CC=CC(C)(C)C=C1NC=S
InChIInChI=1S/C13H19NS/c1-4-6-11-7-5-8-13(2,3)9-12(11)14-10-15/h5,7-10H,4,6H2,1-3H3,(H,14,15)
InChIKeyYOAWOBANFCQNOG-UHFFFAOYSA-N
MW221.37 g/mol
LogP3.74
Rot. Bonds4

About N-(3,3-dimethyl-7-propylcyclohepta-1,4,6-trien-1-yl)methanethioamide

N-(3,3-dimethyl-7-propylcyclohepta-1,4,6-trien-1-yl)methanethioamide (PubChem CID 143347497) has the molecular formula C13H19NS and a molecular weight of 221.37 g/mol. Its IUPAC name is N-(3,3-dimethyl-7-propylcyclohepta-1,4,6-trien-1-yl)methanethioamide.

Molecular Properties

Compound NameN-(3,3-dimethyl-7-propylcyclohepta-1,4,6-trien-1-yl)methanethioamide
PubChem CID143347497
Molecular FormulaC13H19NS
Molecular Weight221.37 g/mol
Exact Mass221.12
IUPAC NameN-(3,3-dimethyl-7-propylcyclohepta-1,4,6-trien-1-yl)methanethioamide
SMILESCCCC1=CC=CC(C)(C)C=C1NC=S
InChIInChI=1S/C13H19NS/c1-4-6-11-7-5-8-13(2,3)9-12(11)14-10-15/h5,7-10H,4,6H2,1-3H3,(H,14,15)
InChIKeyYOAWOBANFCQNOG-UHFFFAOYSA-N
XLogP3.74
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 ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze N-(3,3-dimethyl-7-propylcyclohepta-1,4,6-trien-1-yl)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

N-[2-(5,5,7-trimethylcyclohepta-1,3,6-trien-1-yl)ethyl]methanethioamide
CID 143260131
(3Z,7Z)-N,7-dimethyl-5-methylidenenona-1,3,7-trien-4-amine
CID 167098746

Frequently Asked Questions

What is the IUPAC name of N-(3,3-dimethyl-7-propylcyclohepta-1,4,6-trien-1-yl)methanethioamide?
The IUPAC name of N-(3,3-dimethyl-7-propylcyclohepta-1,4,6-trien-1-yl)methanethioamide (CID 143347497) is N-(3,3-dimethyl-7-propylcyclohepta-1,4,6-trien-1-yl)methanethioamide.
What is the SMILES notation for N-(3,3-dimethyl-7-propylcyclohepta-1,4,6-trien-1-yl)methanethioamide?
The canonical SMILES for N-(3,3-dimethyl-7-propylcyclohepta-1,4,6-trien-1-yl)methanethioamide is CCCC1=CC=CC(C)(C)C=C1NC=S.
What is the InChIKey of N-(3,3-dimethyl-7-propylcyclohepta-1,4,6-trien-1-yl)methanethioamide?
The InChIKey is YOAWOBANFCQNOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NS/c1-4-6-11-7-5-8-13(2,3)9-12(11)14-10-15/h5,7-10H,4,6H2,1-3H3,(H,14,15).
What are the key properties of N-(3,3-dimethyl-7-propylcyclohepta-1,4,6-trien-1-yl)methanethioamide?
N-(3,3-dimethyl-7-propylcyclohepta-1,4,6-trien-1-yl)methanethioamide has a molecular weight of 221.37 g/mol, XLogP of 3.74, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,3-dimethyl-7-propylcyclohepta-1,4,6-trien-1-yl)methanethioamide is sourced from PubChem (CID 143347497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).