(1S,9S)-6-oxo-N-pyridin-3-yl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbothioamide

C17H18N4OS — CID 154809287

IUPAC(1S,9S)-6-oxo-N-pyridin-3-yl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbothioamide
SMILESO=c1cccc2n1C[C@@H]1C[C@H]2CN(C(=S)Nc2cccnc2)C1
InChIInChI=1S/C17H18N4OS/c22-16-5-1-4-15-13-7-12(10-21(15)16)9-20(11-13)17(23)19-14-3-2-6-18-8-14/h1-6,8,12-13H,7,9-11H2,(H,19,23)/t12-,13+/m1/s1
InChIKeyZDMLSSJRDUBJQS-OLZOCXBDSA-N
MW326.43 g/mol
LogP2.06
Rot. Bonds1

About (1S,9S)-6-oxo-N-pyridin-3-yl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbothioamide

(1S,9S)-6-oxo-N-pyridin-3-yl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbothioamide (PubChem CID 154809287) has the molecular formula C17H18N4OS and a molecular weight of 326.43 g/mol. Its IUPAC name is (1S,9S)-6-oxo-N-pyridin-3-yl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbothioamide.

Molecular Properties

Compound Name(1S,9S)-6-oxo-N-pyridin-3-yl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbothioamide
PubChem CID154809287
Molecular FormulaC17H18N4OS
Molecular Weight326.43 g/mol
Exact Mass326.12
IUPAC Name(1S,9S)-6-oxo-N-pyridin-3-yl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbothioamide
SMILESO=c1cccc2n1C[C@@H]1C[C@H]2CN(C(=S)Nc2cccnc2)C1
InChIInChI=1S/C17H18N4OS/c22-16-5-1-4-15-13-7-12(10-21(15)16)9-20(11-13)17(23)19-14-3-2-6-18-8-14/h1-6,8,12-13H,7,9-11H2,(H,19,23)/t12-,13+/m1/s1
InChIKeyZDMLSSJRDUBJQS-OLZOCXBDSA-N
XLogP2.06
TPSA50.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.43
LogP ≤ 52.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(1S,9S)-6-oxo-N-phenyl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbothioamide
CID 765006
N-[(1R,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbothioyl]pyridine-3-carboxamide
CID 163073480
N-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbothioyl)pyridine-3-carboxamide
CID 3777205
(1S,9S)-N-(3-methylphenyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbothioamide
CID 40516348
6-oxo-N-[3-(trifluoromethyl)phenyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbothioamide
CID 3698056
(1S,9R)-N-(4-methoxyphenyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbothioamide
CID 1489701
(1R,9S)-N-(4-acetylphenyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbothioamide
CID 133269059
methyl 4-[(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbothioyl)amino]benzoate
CID 3827692
(1R,9R)-N-(4-ethoxyphenyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbothioamide
CID 7064299
(1S,9S)-N-(4-ethoxyphenyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbothioamide
CID 7064298
N-cyclopropyl-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbothioamide
CID 45370203
methyl 2-chloro-5-[[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbothioyl]amino]benzoate
CID 5298947

Frequently Asked Questions

What is the IUPAC name of (1S,9S)-6-oxo-N-pyridin-3-yl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbothioamide?
The IUPAC name of (1S,9S)-6-oxo-N-pyridin-3-yl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbothioamide (CID 154809287) is (1S,9S)-6-oxo-N-pyridin-3-yl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbothioamide.
What is the SMILES notation for (1S,9S)-6-oxo-N-pyridin-3-yl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbothioamide?
The canonical SMILES for (1S,9S)-6-oxo-N-pyridin-3-yl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbothioamide is O=c1cccc2n1C[C@@H]1C[C@H]2CN(C(=S)Nc2cccnc2)C1.
What is the InChIKey of (1S,9S)-6-oxo-N-pyridin-3-yl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbothioamide?
The InChIKey is ZDMLSSJRDUBJQS-OLZOCXBDSA-N. The full InChI is InChI=1S/C17H18N4OS/c22-16-5-1-4-15-13-7-12(10-21(15)16)9-20(11-13)17(23)19-14-3-2-6-18-8-14/h1-6,8,12-13H,7,9-11H2,(H,19,23)/t12-,13+/m1/s1.
What are the key properties of (1S,9S)-6-oxo-N-pyridin-3-yl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbothioamide?
(1S,9S)-6-oxo-N-pyridin-3-yl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbothioamide has a molecular weight of 326.43 g/mol, XLogP of 2.06, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,9S)-6-oxo-N-pyridin-3-yl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbothioamide is sourced from PubChem (CID 154809287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).