N-(5-propan-2-yl-1,3-thiazol-2-yl)-3-sulfanylidenecyclohexa-1,5-diene-1-carboxamide

C13H14N2OS2 — CID 87952258

IUPACN-(5-propan-2-yl-1,3-thiazol-2-yl)-3-sulfanylidenecyclohexa-1,5-diene-1-carboxamide
SMILESCC(C)c1cnc(NC(=O)C2=CC(=S)CC=C2)s1
InChIInChI=1S/C13H14N2OS2/c1-8(2)11-7-14-13(18-11)15-12(16)9-4-3-5-10(17)6-9/h3-4,6-8H,5H2,1-2H3,(H,14,15,16)
InChIKeyYPCHIAMORPTRIX-UHFFFAOYSA-N
MW278.40 g/mol
LogP3.46
Rot. Bonds3

About N-(5-propan-2-yl-1,3-thiazol-2-yl)-3-sulfanylidenecyclohexa-1,5-diene-1-carboxamide

N-(5-propan-2-yl-1,3-thiazol-2-yl)-3-sulfanylidenecyclohexa-1,5-diene-1-carboxamide (PubChem CID 87952258) has the molecular formula C13H14N2OS2 and a molecular weight of 278.40 g/mol. Its IUPAC name is N-(5-propan-2-yl-1,3-thiazol-2-yl)-3-sulfanylidenecyclohexa-1,5-diene-1-carboxamide.

Molecular Properties

Compound NameN-(5-propan-2-yl-1,3-thiazol-2-yl)-3-sulfanylidenecyclohexa-1,5-diene-1-carboxamide
PubChem CID87952258
Molecular FormulaC13H14N2OS2
Molecular Weight278.40 g/mol
Exact Mass278.05
IUPAC NameN-(5-propan-2-yl-1,3-thiazol-2-yl)-3-sulfanylidenecyclohexa-1,5-diene-1-carboxamide
SMILESCC(C)c1cnc(NC(=O)C2=CC(=S)CC=C2)s1
InChIInChI=1S/C13H14N2OS2/c1-8(2)11-7-14-13(18-11)15-12(16)9-4-3-5-10(17)6-9/h3-4,6-8H,5H2,1-2H3,(H,14,15,16)
InChIKeyYPCHIAMORPTRIX-UHFFFAOYSA-N
XLogP3.46
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.40
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_ketone(43)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(5-propan-2-yl-1,3-thiazol-2-yl)-3-sulfanylidenecyclohexa-1,5-diene-1-carboxamide?
The IUPAC name of N-(5-propan-2-yl-1,3-thiazol-2-yl)-3-sulfanylidenecyclohexa-1,5-diene-1-carboxamide (CID 87952258) is N-(5-propan-2-yl-1,3-thiazol-2-yl)-3-sulfanylidenecyclohexa-1,5-diene-1-carboxamide.
What is the SMILES notation for N-(5-propan-2-yl-1,3-thiazol-2-yl)-3-sulfanylidenecyclohexa-1,5-diene-1-carboxamide?
The canonical SMILES for N-(5-propan-2-yl-1,3-thiazol-2-yl)-3-sulfanylidenecyclohexa-1,5-diene-1-carboxamide is CC(C)c1cnc(NC(=O)C2=CC(=S)CC=C2)s1.
What is the InChIKey of N-(5-propan-2-yl-1,3-thiazol-2-yl)-3-sulfanylidenecyclohexa-1,5-diene-1-carboxamide?
The InChIKey is YPCHIAMORPTRIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2OS2/c1-8(2)11-7-14-13(18-11)15-12(16)9-4-3-5-10(17)6-9/h3-4,6-8H,5H2,1-2H3,(H,14,15,16).
What are the key properties of N-(5-propan-2-yl-1,3-thiazol-2-yl)-3-sulfanylidenecyclohexa-1,5-diene-1-carboxamide?
N-(5-propan-2-yl-1,3-thiazol-2-yl)-3-sulfanylidenecyclohexa-1,5-diene-1-carboxamide has a molecular weight of 278.40 g/mol, XLogP of 3.46, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-propan-2-yl-1,3-thiazol-2-yl)-3-sulfanylidenecyclohexa-1,5-diene-1-carboxamide is sourced from PubChem (CID 87952258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).