N-[3-(thiane-4-carbonylamino)phenyl]thiane-4-carboxamide

C18H24N2O2S2 — CID 171577086

IUPACN-[3-(thiane-4-carbonylamino)phenyl]thiane-4-carboxamide
SMILESO=C(Nc1cccc(NC(=O)C2CCSCC2)c1)C1CCSCC1
InChIInChI=1S/C18H24N2O2S2/c21-17(13-4-8-23-9-5-13)19-15-2-1-3-16(12-15)20-18(22)14-6-10-24-11-7-14/h1-3,12-14H,4-11H2,(H,19,21)(H,20,22)
InChIKeyKINRFWSHBOIKRL-UHFFFAOYSA-N
MW364.54 g/mol
LogP3.85
Rot. Bonds4

About N-[3-(thiane-4-carbonylamino)phenyl]thiane-4-carboxamide

N-[3-(thiane-4-carbonylamino)phenyl]thiane-4-carboxamide (PubChem CID 171577086) has the molecular formula C18H24N2O2S2 and a molecular weight of 364.54 g/mol. Its IUPAC name is N-[3-(thiane-4-carbonylamino)phenyl]thiane-4-carboxamide.

Molecular Properties

Compound NameN-[3-(thiane-4-carbonylamino)phenyl]thiane-4-carboxamide
PubChem CID171577086
Molecular FormulaC18H24N2O2S2
Molecular Weight364.54 g/mol
Exact Mass364.13
IUPAC NameN-[3-(thiane-4-carbonylamino)phenyl]thiane-4-carboxamide
SMILESO=C(Nc1cccc(NC(=O)C2CCSCC2)c1)C1CCSCC1
InChIInChI=1S/C18H24N2O2S2/c21-17(13-4-8-23-9-5-13)19-15-2-1-3-16(12-15)20-18(22)14-6-10-24-11-7-14/h1-3,12-14H,4-11H2,(H,19,21)(H,20,22)
InChIKeyKINRFWSHBOIKRL-UHFFFAOYSA-N
XLogP3.85
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.54
LogP ≤ 53.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[3-(thiane-4-carbonylamino)phenyl]thiane-4-carboxamide?
The IUPAC name of N-[3-(thiane-4-carbonylamino)phenyl]thiane-4-carboxamide (CID 171577086) is N-[3-(thiane-4-carbonylamino)phenyl]thiane-4-carboxamide.
What is the SMILES notation for N-[3-(thiane-4-carbonylamino)phenyl]thiane-4-carboxamide?
The canonical SMILES for N-[3-(thiane-4-carbonylamino)phenyl]thiane-4-carboxamide is O=C(Nc1cccc(NC(=O)C2CCSCC2)c1)C1CCSCC1.
What is the InChIKey of N-[3-(thiane-4-carbonylamino)phenyl]thiane-4-carboxamide?
The InChIKey is KINRFWSHBOIKRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N2O2S2/c21-17(13-4-8-23-9-5-13)19-15-2-1-3-16(12-15)20-18(22)14-6-10-24-11-7-14/h1-3,12-14H,4-11H2,(H,19,21)(H,20,22).
What are the key properties of N-[3-(thiane-4-carbonylamino)phenyl]thiane-4-carboxamide?
N-[3-(thiane-4-carbonylamino)phenyl]thiane-4-carboxamide has a molecular weight of 364.54 g/mol, XLogP of 3.85, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(thiane-4-carbonylamino)phenyl]thiane-4-carboxamide is sourced from PubChem (CID 171577086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).