(5R,6S)-5-phenyl-3,4-diazatricyclo[8.4.0.02,6]tetradeca-1(14),2,10,12-tetraene-4-carbothioamide

C19H19N3S — CID 5467466

IUPAC(5R,6S)-5-phenyl-3,4-diazatricyclo[8.4.0.02,6]tetradeca-1(14),2,10,12-tetraene-4-carbothioamide
SMILESNC(=S)N1N=C2c3ccccc3CCC[C@H]2[C@@H]1c1ccccc1
InChIInChI=1S/C19H19N3S/c20-19(23)22-18(14-8-2-1-3-9-14)16-12-6-10-13-7-4-5-11-15(13)17(16)21-22/h1-5,7-9,11,16,18H,6,10,12H2,(H2,20,23)/t16-,18+/m1/s1
InChIKeyHJBMTSFCVBTNOF-AEFFLSMTSA-N
MW321.45 g/mol
LogP3.64
Rot. Bonds1

About (5R,6S)-5-phenyl-3,4-diazatricyclo[8.4.0.02,6]tetradeca-1(14),2,10,12-tetraene-4-carbothioamide

(5R,6S)-5-phenyl-3,4-diazatricyclo[8.4.0.02,6]tetradeca-1(14),2,10,12-tetraene-4-carbothioamide (PubChem CID 5467466) has the molecular formula C19H19N3S and a molecular weight of 321.45 g/mol. Its IUPAC name is (5R,6S)-5-phenyl-3,4-diazatricyclo[8.4.0.02,6]tetradeca-1(14),2,10,12-tetraene-4-carbothioamide.

Molecular Properties

Compound Name(5R,6S)-5-phenyl-3,4-diazatricyclo[8.4.0.02,6]tetradeca-1(14),2,10,12-tetraene-4-carbothioamide
PubChem CID5467466
Molecular FormulaC19H19N3S
Molecular Weight321.45 g/mol
Exact Mass321.13
IUPAC Name(5R,6S)-5-phenyl-3,4-diazatricyclo[8.4.0.02,6]tetradeca-1(14),2,10,12-tetraene-4-carbothioamide
SMILESNC(=S)N1N=C2c3ccccc3CCC[C@H]2[C@@H]1c1ccccc1
InChIInChI=1S/C19H19N3S/c20-19(23)22-18(14-8-2-1-3-9-14)16-12-6-10-13-7-4-5-11-15(13)17(16)21-22/h1-5,7-9,11,16,18H,6,10,12H2,(H2,20,23)/t16-,18+/m1/s1
InChIKeyHJBMTSFCVBTNOF-AEFFLSMTSA-N
XLogP3.64
TPSA41.62 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.45
LogP ≤ 53.64
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 (5R,6S)-5-phenyl-3,4-diazatricyclo[8.4.0.02,6]tetradeca-1(14),2,10,12-tetraene-4-carbothioamide?
The IUPAC name of (5R,6S)-5-phenyl-3,4-diazatricyclo[8.4.0.02,6]tetradeca-1(14),2,10,12-tetraene-4-carbothioamide (CID 5467466) is (5R,6S)-5-phenyl-3,4-diazatricyclo[8.4.0.02,6]tetradeca-1(14),2,10,12-tetraene-4-carbothioamide.
What is the SMILES notation for (5R,6S)-5-phenyl-3,4-diazatricyclo[8.4.0.02,6]tetradeca-1(14),2,10,12-tetraene-4-carbothioamide?
The canonical SMILES for (5R,6S)-5-phenyl-3,4-diazatricyclo[8.4.0.02,6]tetradeca-1(14),2,10,12-tetraene-4-carbothioamide is NC(=S)N1N=C2c3ccccc3CCC[C@H]2[C@@H]1c1ccccc1.
What is the InChIKey of (5R,6S)-5-phenyl-3,4-diazatricyclo[8.4.0.02,6]tetradeca-1(14),2,10,12-tetraene-4-carbothioamide?
The InChIKey is HJBMTSFCVBTNOF-AEFFLSMTSA-N. The full InChI is InChI=1S/C19H19N3S/c20-19(23)22-18(14-8-2-1-3-9-14)16-12-6-10-13-7-4-5-11-15(13)17(16)21-22/h1-5,7-9,11,16,18H,6,10,12H2,(H2,20,23)/t16-,18+/m1/s1.
What are the key properties of (5R,6S)-5-phenyl-3,4-diazatricyclo[8.4.0.02,6]tetradeca-1(14),2,10,12-tetraene-4-carbothioamide?
(5R,6S)-5-phenyl-3,4-diazatricyclo[8.4.0.02,6]tetradeca-1(14),2,10,12-tetraene-4-carbothioamide has a molecular weight of 321.45 g/mol, XLogP of 3.64, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,6S)-5-phenyl-3,4-diazatricyclo[8.4.0.02,6]tetradeca-1(14),2,10,12-tetraene-4-carbothioamide is sourced from PubChem (CID 5467466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).