(1R,2R,4R,6S)-6-hydroxy-N-(2-methoxyphenyl)-3,3,9-trimethyl-7,8-diazatricyclo[4.3.0.02,4]non-8-ene-7-carbothioamide

C18H23N3O2S — CID 939661

IUPAC(1R,2R,4R,6S)-6-hydroxy-N-(2-methoxyphenyl)-3,3,9-trimethyl-7,8-diazatricyclo[4.3.0.02,4]non-8-ene-7-carbothioamide
SMILESCOc1ccccc1NC(=S)N1N=C(C)[C@H]2[C@H]3[C@@H](C[C@]21O)C3(C)C
InChIInChI=1S/C18H23N3O2S/c1-10-14-15-11(17(15,2)3)9-18(14,22)21(20-10)16(24)19-12-7-5-6-8-13(12)23-4/h5-8,11,14-15,22H,9H2,1-4H3,(H,19,24)/t11-,14+,15-,18+/m1/s1
InChIKeyDUWTZLBLKJDPSN-OPNLHGRLSA-N
MW345.47 g/mol
LogP3.06
Rot. Bonds2

About (1R,2R,4R,6S)-6-hydroxy-N-(2-methoxyphenyl)-3,3,9-trimethyl-7,8-diazatricyclo[4.3.0.02,4]non-8-ene-7-carbothioamide

(1R,2R,4R,6S)-6-hydroxy-N-(2-methoxyphenyl)-3,3,9-trimethyl-7,8-diazatricyclo[4.3.0.02,4]non-8-ene-7-carbothioamide (PubChem CID 939661) has the molecular formula C18H23N3O2S and a molecular weight of 345.47 g/mol. Its IUPAC name is (1R,2R,4R,6S)-6-hydroxy-N-(2-methoxyphenyl)-3,3,9-trimethyl-7,8-diazatricyclo[4.3.0.02,4]non-8-ene-7-carbothioamide.

Molecular Properties

Compound Name(1R,2R,4R,6S)-6-hydroxy-N-(2-methoxyphenyl)-3,3,9-trimethyl-7,8-diazatricyclo[4.3.0.02,4]non-8-ene-7-carbothioamide
PubChem CID939661
Molecular FormulaC18H23N3O2S
Molecular Weight345.47 g/mol
Exact Mass345.15
IUPAC Name(1R,2R,4R,6S)-6-hydroxy-N-(2-methoxyphenyl)-3,3,9-trimethyl-7,8-diazatricyclo[4.3.0.02,4]non-8-ene-7-carbothioamide
SMILESCOc1ccccc1NC(=S)N1N=C(C)[C@H]2[C@H]3[C@@H](C[C@]21O)C3(C)C
InChIInChI=1S/C18H23N3O2S/c1-10-14-15-11(17(15,2)3)9-18(14,22)21(20-10)16(24)19-12-7-5-6-8-13(12)23-4/h5-8,11,14-15,22H,9H2,1-4H3,(H,19,24)/t11-,14+,15-,18+/m1/s1
InChIKeyDUWTZLBLKJDPSN-OPNLHGRLSA-N
XLogP3.06
TPSA57.09 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.47
LogP ≤ 53.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 (1R,2R,4R,6S)-6-hydroxy-N-(2-methoxyphenyl)-3,3,9-trimethyl-7,8-diazatricyclo[4.3.0.02,4]non-8-ene-7-carbothioamide?
The IUPAC name of (1R,2R,4R,6S)-6-hydroxy-N-(2-methoxyphenyl)-3,3,9-trimethyl-7,8-diazatricyclo[4.3.0.02,4]non-8-ene-7-carbothioamide (CID 939661) is (1R,2R,4R,6S)-6-hydroxy-N-(2-methoxyphenyl)-3,3,9-trimethyl-7,8-diazatricyclo[4.3.0.02,4]non-8-ene-7-carbothioamide.
What is the SMILES notation for (1R,2R,4R,6S)-6-hydroxy-N-(2-methoxyphenyl)-3,3,9-trimethyl-7,8-diazatricyclo[4.3.0.02,4]non-8-ene-7-carbothioamide?
The canonical SMILES for (1R,2R,4R,6S)-6-hydroxy-N-(2-methoxyphenyl)-3,3,9-trimethyl-7,8-diazatricyclo[4.3.0.02,4]non-8-ene-7-carbothioamide is COc1ccccc1NC(=S)N1N=C(C)[C@H]2[C@H]3[C@@H](C[C@]21O)C3(C)C.
What is the InChIKey of (1R,2R,4R,6S)-6-hydroxy-N-(2-methoxyphenyl)-3,3,9-trimethyl-7,8-diazatricyclo[4.3.0.02,4]non-8-ene-7-carbothioamide?
The InChIKey is DUWTZLBLKJDPSN-OPNLHGRLSA-N. The full InChI is InChI=1S/C18H23N3O2S/c1-10-14-15-11(17(15,2)3)9-18(14,22)21(20-10)16(24)19-12-7-5-6-8-13(12)23-4/h5-8,11,14-15,22H,9H2,1-4H3,(H,19,24)/t11-,14+,15-,18+/m1/s1.
What are the key properties of (1R,2R,4R,6S)-6-hydroxy-N-(2-methoxyphenyl)-3,3,9-trimethyl-7,8-diazatricyclo[4.3.0.02,4]non-8-ene-7-carbothioamide?
(1R,2R,4R,6S)-6-hydroxy-N-(2-methoxyphenyl)-3,3,9-trimethyl-7,8-diazatricyclo[4.3.0.02,4]non-8-ene-7-carbothioamide has a molecular weight of 345.47 g/mol, XLogP of 3.06, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,4R,6S)-6-hydroxy-N-(2-methoxyphenyl)-3,3,9-trimethyl-7,8-diazatricyclo[4.3.0.02,4]non-8-ene-7-carbothioamide is sourced from PubChem (CID 939661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).