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

C14H21NS2 — CID 143347498

IUPACethane;N-methanethioyl-5,5,7-trimethylcyclohepta-1,3,6-triene-1-carbothioamide
SMILESCC.CC1=CC(C)(C)C=CC=C1C(=S)NC=S
InChIInChI=1S/C12H15NS2.C2H6/c1-9-7-12(2,3)6-4-5-10(9)11(15)13-8-14;1-2/h4-8H,1-3H3,(H,13,14,15);1-2H3
InChIKeyZGQYEOZAISEYQD-UHFFFAOYSA-N
MW267.46 g/mol
LogP4.36
Rot. Bonds2

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

ethane;N-methanethioyl-5,5,7-trimethylcyclohepta-1,3,6-triene-1-carbothioamide (PubChem CID 143347498) has the molecular formula C14H21NS2 and a molecular weight of 267.46 g/mol. Its IUPAC name is ethane;N-methanethioyl-5,5,7-trimethylcyclohepta-1,3,6-triene-1-carbothioamide.

Molecular Properties

Compound Nameethane;N-methanethioyl-5,5,7-trimethylcyclohepta-1,3,6-triene-1-carbothioamide
PubChem CID143347498
Molecular FormulaC14H21NS2
Molecular Weight267.46 g/mol
Exact Mass267.11
IUPAC Nameethane;N-methanethioyl-5,5,7-trimethylcyclohepta-1,3,6-triene-1-carbothioamide
SMILESCC.CC1=CC(C)(C)C=CC=C1C(=S)NC=S
InChIInChI=1S/C12H15NS2.C2H6/c1-9-7-12(2,3)6-4-5-10(9)11(15)13-8-14;1-2/h4-8H,1-3H3,(H,13,14,15);1-2H3
InChIKeyZGQYEOZAISEYQD-UHFFFAOYSA-N
XLogP4.36
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.46
LogP ≤ 54.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(2E,4Z)-N-methyl-2-[(Z)-prop-1-enyl]hexa-2,4-dienethioamide
CID 129262502
N-methylcyclohepta-1,4,6-triene-1-carbothioamide
CID 142205226
N-[2-(5,5,7-trimethylcyclohepta-1,3,6-trien-1-yl)ethyl]methanethioamide
CID 143260131
5,5-Dimethyl-2,3-dihydrocyclohepta[c]pyrrole-1-thione;ethane
CID 143500190
(2E)-N-methyl-2-[(Z)-prop-1-enyl]penta-2,4-dienethioamide
CID 143634493
(2E,4Z)-N-(2,2-dimethylpropyl)-2,5,6-trimethylhepta-2,4,6-trienethioamide
CID 155001514
N-[(2E)-2-[(Z)-prop-1-enyl]penta-2,4-dienyl]methanethioamide
CID 142516720
N-methanethioyl-5,5,7-trimethylcyclohepta-1,3,6-triene-1-carbothioamide
CID 143347499

Frequently Asked Questions

What is the IUPAC name of ethane;N-methanethioyl-5,5,7-trimethylcyclohepta-1,3,6-triene-1-carbothioamide?
The IUPAC name of ethane;N-methanethioyl-5,5,7-trimethylcyclohepta-1,3,6-triene-1-carbothioamide (CID 143347498) is ethane;N-methanethioyl-5,5,7-trimethylcyclohepta-1,3,6-triene-1-carbothioamide.
What is the SMILES notation for ethane;N-methanethioyl-5,5,7-trimethylcyclohepta-1,3,6-triene-1-carbothioamide?
The canonical SMILES for ethane;N-methanethioyl-5,5,7-trimethylcyclohepta-1,3,6-triene-1-carbothioamide is CC.CC1=CC(C)(C)C=CC=C1C(=S)NC=S.
What is the InChIKey of ethane;N-methanethioyl-5,5,7-trimethylcyclohepta-1,3,6-triene-1-carbothioamide?
The InChIKey is ZGQYEOZAISEYQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NS2.C2H6/c1-9-7-12(2,3)6-4-5-10(9)11(15)13-8-14;1-2/h4-8H,1-3H3,(H,13,14,15);1-2H3.
What are the key properties of ethane;N-methanethioyl-5,5,7-trimethylcyclohepta-1,3,6-triene-1-carbothioamide?
ethane;N-methanethioyl-5,5,7-trimethylcyclohepta-1,3,6-triene-1-carbothioamide has a molecular weight of 267.46 g/mol, XLogP of 4.36, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;N-methanethioyl-5,5,7-trimethylcyclohepta-1,3,6-triene-1-carbothioamide is sourced from PubChem (CID 143347498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).