N-methanethioyl-5,5,7-trimethylcyclohepta-1,3,6-triene-1-carbothioamide

C12H15NS2 — CID 143347499

IUPACN-methanethioyl-5,5,7-trimethylcyclohepta-1,3,6-triene-1-carbothioamide
SMILESCC1=CC(C)(C)C=CC=C1C(=S)NC=S
InChIInChI=1S/C12H15NS2/c1-9-7-12(2,3)6-4-5-10(9)11(15)13-8-14/h4-8H,1-3H3,(H,13,14,15)
InChIKeyXQIAGQZHULLTPE-UHFFFAOYSA-N
MW237.39 g/mol
LogP3.33
Rot. Bonds2

About N-methanethioyl-5,5,7-trimethylcyclohepta-1,3,6-triene-1-carbothioamide

N-methanethioyl-5,5,7-trimethylcyclohepta-1,3,6-triene-1-carbothioamide (PubChem CID 143347499) has the molecular formula C12H15NS2 and a molecular weight of 237.39 g/mol. Its IUPAC name is N-methanethioyl-5,5,7-trimethylcyclohepta-1,3,6-triene-1-carbothioamide.

Molecular Properties

Compound NameN-methanethioyl-5,5,7-trimethylcyclohepta-1,3,6-triene-1-carbothioamide
PubChem CID143347499
Molecular FormulaC12H15NS2
Molecular Weight237.39 g/mol
Exact Mass237.06
IUPAC NameN-methanethioyl-5,5,7-trimethylcyclohepta-1,3,6-triene-1-carbothioamide
SMILESCC1=CC(C)(C)C=CC=C1C(=S)NC=S
InChIInChI=1S/C12H15NS2/c1-9-7-12(2,3)6-4-5-10(9)11(15)13-8-14/h4-8H,1-3H3,(H,13,14,15)
InChIKeyXQIAGQZHULLTPE-UHFFFAOYSA-N
XLogP3.33
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.39
LogP ≤ 53.33
H-Bond Donors ≤ 51
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-methanethioyl-5,5,7-trimethylcyclohepta-1,3,6-triene-1-carbothioamide?
The IUPAC name of N-methanethioyl-5,5,7-trimethylcyclohepta-1,3,6-triene-1-carbothioamide (CID 143347499) is N-methanethioyl-5,5,7-trimethylcyclohepta-1,3,6-triene-1-carbothioamide.
What is the SMILES notation for N-methanethioyl-5,5,7-trimethylcyclohepta-1,3,6-triene-1-carbothioamide?
The canonical SMILES for N-methanethioyl-5,5,7-trimethylcyclohepta-1,3,6-triene-1-carbothioamide is CC1=CC(C)(C)C=CC=C1C(=S)NC=S.
What is the InChIKey of N-methanethioyl-5,5,7-trimethylcyclohepta-1,3,6-triene-1-carbothioamide?
The InChIKey is XQIAGQZHULLTPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NS2/c1-9-7-12(2,3)6-4-5-10(9)11(15)13-8-14/h4-8H,1-3H3,(H,13,14,15).
What are the key properties of N-methanethioyl-5,5,7-trimethylcyclohepta-1,3,6-triene-1-carbothioamide?
N-methanethioyl-5,5,7-trimethylcyclohepta-1,3,6-triene-1-carbothioamide has a molecular weight of 237.39 g/mol, XLogP of 3.33, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-methanethioyl-5,5,7-trimethylcyclohepta-1,3,6-triene-1-carbothioamide is sourced from PubChem (CID 143347499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).