1-(thian-3-yl)cyclohexa-2,4-diene-1-carboxamide

C12H17NOS — CID 141436754

IUPAC1-(thian-3-yl)cyclohexa-2,4-diene-1-carboxamide
SMILESNC(=O)C1(C2CCCSC2)C=CC=CC1
InChIInChI=1S/C12H17NOS/c13-11(14)12(6-2-1-3-7-12)10-5-4-8-15-9-10/h1-3,6,10H,4-5,7-9H2,(H2,13,14)
InChIKeyMRZATOXAODXCHX-UHFFFAOYSA-N
MW223.34 g/mol
LogP2.12
Rot. Bonds2

About 1-(thian-3-yl)cyclohexa-2,4-diene-1-carboxamide

1-(thian-3-yl)cyclohexa-2,4-diene-1-carboxamide (PubChem CID 141436754) has the molecular formula C12H17NOS and a molecular weight of 223.34 g/mol. Its IUPAC name is 1-(thian-3-yl)cyclohexa-2,4-diene-1-carboxamide.

Molecular Properties

Compound Name1-(thian-3-yl)cyclohexa-2,4-diene-1-carboxamide
PubChem CID141436754
Molecular FormulaC12H17NOS
Molecular Weight223.34 g/mol
Exact Mass223.10
IUPAC Name1-(thian-3-yl)cyclohexa-2,4-diene-1-carboxamide
SMILESNC(=O)C1(C2CCCSC2)C=CC=CC1
InChIInChI=1S/C12H17NOS/c13-11(14)12(6-2-1-3-7-12)10-5-4-8-15-9-10/h1-3,6,10H,4-5,7-9H2,(H2,13,14)
InChIKeyMRZATOXAODXCHX-UHFFFAOYSA-N
XLogP2.12
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.34
LogP ≤ 52.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(thian-3-yl)cyclohexa-2,4-diene-1-carboxamide?
The IUPAC name of 1-(thian-3-yl)cyclohexa-2,4-diene-1-carboxamide (CID 141436754) is 1-(thian-3-yl)cyclohexa-2,4-diene-1-carboxamide.
What is the SMILES notation for 1-(thian-3-yl)cyclohexa-2,4-diene-1-carboxamide?
The canonical SMILES for 1-(thian-3-yl)cyclohexa-2,4-diene-1-carboxamide is NC(=O)C1(C2CCCSC2)C=CC=CC1.
What is the InChIKey of 1-(thian-3-yl)cyclohexa-2,4-diene-1-carboxamide?
The InChIKey is MRZATOXAODXCHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NOS/c13-11(14)12(6-2-1-3-7-12)10-5-4-8-15-9-10/h1-3,6,10H,4-5,7-9H2,(H2,13,14).
What are the key properties of 1-(thian-3-yl)cyclohexa-2,4-diene-1-carboxamide?
1-(thian-3-yl)cyclohexa-2,4-diene-1-carboxamide has a molecular weight of 223.34 g/mol, XLogP of 2.12, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(thian-3-yl)cyclohexa-2,4-diene-1-carboxamide is sourced from PubChem (CID 141436754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).