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

C18H23N3O2S — CID 3432581

IUPAC6-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)C2C3C(CC21O)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)
InChIKeyDUWTZLBLKJDPSN-UHFFFAOYSA-N
MW345.47 g/mol
LogP3.06
Rot. Bonds2

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

6-hydroxy-N-(2-methoxyphenyl)-3,3,9-trimethyl-7,8-diazatricyclo[4.3.0.02,4]non-8-ene-7-carbothioamide (PubChem CID 3432581) has the molecular formula C18H23N3O2S and a molecular weight of 345.47 g/mol. Its IUPAC name is 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 Name6-hydroxy-N-(2-methoxyphenyl)-3,3,9-trimethyl-7,8-diazatricyclo[4.3.0.02,4]non-8-ene-7-carbothioamide
PubChem CID3432581
Molecular FormulaC18H23N3O2S
Molecular Weight345.47 g/mol
Exact Mass345.15
IUPAC Name6-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)C2C3C(CC21O)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)
InChIKeyDUWTZLBLKJDPSN-UHFFFAOYSA-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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Related Compounds

(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
N-(2-methoxyphenyl)-4,4-dimethyl-1,3-oxazolidine-3-carbothioamide
CID 3848374
1-(2-methoxyphenyl)-3-(1,3,5-triazatricyclo[3.3.1.13,7]decan-7-yl)thiourea
CID 750295
1-ethyl-3-(2-methoxyphenyl)thiourea
CID 686501
1-(5-hydroxynaphthalen-1-yl)-3-(2-methoxyphenyl)thiourea
CID 23765092
1-(2-methoxyphenyl)-3-(6-methyl-2-pyridinyl)thiourea
CID 3001925
1-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-3-(2-methoxyphenyl)thiourea
CID 19324823
1-(2-methoxyphenyl)-3-[[(3E)-4-[(1R)-2,6,6-trimethylcyclohex-2-en-1-yl]buta-1,3-dien-2-yl]amino]thiourea
CID 2431591
1-(2-methoxyphenyl)-3-[(3R)-3-methyl-1,1-dioxothiolan-3-yl]thiourea
CID 51414995
1-[2,5-dichloro-4-[(2-methoxyphenyl)carbamothioylamino]phenyl]-3-(2-methoxyphenyl)thiourea
CID 1252379
N-[(2-methoxyphenyl)carbamothioyl]cyclohexanecarboxamide
CID 804772
4-(3-cyano-5,7-dimethylquinolin-2-yl)-N-(2-methoxyphenyl)piperazine-1-carbothioamide
CID 59807232

Frequently Asked Questions

What is the IUPAC name of 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 6-hydroxy-N-(2-methoxyphenyl)-3,3,9-trimethyl-7,8-diazatricyclo[4.3.0.02,4]non-8-ene-7-carbothioamide (CID 3432581) is 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 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 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)C2C3C(CC21O)C3(C)C.
What is the InChIKey of 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-UHFFFAOYSA-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).
What are the key properties of 6-hydroxy-N-(2-methoxyphenyl)-3,3,9-trimethyl-7,8-diazatricyclo[4.3.0.02,4]non-8-ene-7-carbothioamide?
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 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 3432581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).