(2-hydroxy-6-methoxy-9,11,11-trimethyl-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7,9-pentaen-3-yl)iminothiourea

C16H18N4O2S — CID 750917

IUPAC(2-hydroxy-6-methoxy-9,11,11-trimethyl-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7,9-pentaen-3-yl)iminothiourea
SMILESCOc1cc2c3c(c1)c(/N=N/C(N)=S)c(O)n3C(C)(C)C=C2C
InChIInChI=1S/C16H18N4O2S/c1-8-7-16(2,3)20-13-10(8)5-9(22-4)6-11(13)12(14(20)21)18-19-15(17)23/h5-7,21H,1-4H3,(H2,17,23)/b19-18+
InChIKeyNMPRKKRYIYTRDX-VHEBQXMUSA-N
MW330.41 g/mol
LogP3.83
Rot. Bonds2

About (2-hydroxy-6-methoxy-9,11,11-trimethyl-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7,9-pentaen-3-yl)iminothiourea

(2-hydroxy-6-methoxy-9,11,11-trimethyl-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7,9-pentaen-3-yl)iminothiourea (PubChem CID 750917) has the molecular formula C16H18N4O2S and a molecular weight of 330.41 g/mol. Its IUPAC name is (2-hydroxy-6-methoxy-9,11,11-trimethyl-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7,9-pentaen-3-yl)iminothiourea.

Molecular Properties

Compound Name(2-hydroxy-6-methoxy-9,11,11-trimethyl-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7,9-pentaen-3-yl)iminothiourea
PubChem CID750917
Molecular FormulaC16H18N4O2S
Molecular Weight330.41 g/mol
Exact Mass330.12
IUPAC Name(2-hydroxy-6-methoxy-9,11,11-trimethyl-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7,9-pentaen-3-yl)iminothiourea
SMILESCOc1cc2c3c(c1)c(/N=N/C(N)=S)c(O)n3C(C)(C)C=C2C
InChIInChI=1S/C16H18N4O2S/c1-8-7-16(2,3)20-13-10(8)5-9(22-4)6-11(13)12(14(20)21)18-19-15(17)23/h5-7,21H,1-4H3,(H2,17,23)/b19-18+
InChIKeyNMPRKKRYIYTRDX-VHEBQXMUSA-N
XLogP3.83
TPSA85.13 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.41
LogP ≤ 53.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

{[(3E)-5-Ethoxy-1-methyl-2-oxo-2,3-dihydro-1H-indol-3-ylidene]amino}thiourea
CID 746034
(1E)-4,4,6,8-tetramethyl-4H-pyrrolo[3,2,1-ij]quinoline-1,2-dione 1-thiosemicarbazone
CID 750915
(2E)-2-(4,4,6-trimethyl-2-oxo-4H-pyrrolo[3,2,1-ij]quinolin-1(2H)-ylidene)hydrazinecarbothioamide
CID 750918
(2E)-2-[5-methoxy-2-oxo-1-(2-oxo-2-phenylethyl)-1,2-dihydro-3H-indol-3-ylidene]hydrazinecarbothioamide
CID 1675114
(2E)-2-(5-methoxy-2-oxo-1,2-dihydro-3H-indol-3-ylidene)hydrazinecarboximidamide
CID 4113700
(2E)-2-(5-ethoxy-1-methyl-2-oxo-1,2-dihydro-3H-indol-3-ylidene)hydrazinecarboximidamide
CID 4113711
1-(2-Hydroxy-1-prop-2-enylindol-3-yl)imino-3-(4-methoxyphenyl)thiourea
CID 5190292
1-methoxy-3-[(Z)-[1-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-5-methyl-2-oxo-indolin-3-ylidene]amino]thiourea
CID 136030641
5-methoxy-3-[(4-propan-2-ylphenyl)diazenyl]-1H-indol-2-ol
CID 136082678
2-(1-((diethylamino)methyl)-2-oxoindolin-3-ylidene)-N-(4-methoxyphenyl)hydrazinecarbothioamide
CID 136240224
1-(2-Hydroxy-1-methylindol-3-yl)imino-3-(4-methoxyphenyl)thiourea
CID 135753843
5-Trifluoromethoxy-1H-indole-2,3-dione 3-[N-(4-methoxyphenyl)thiosemicarbazone]
CID 136116849

Frequently Asked Questions

What is the IUPAC name of (2-hydroxy-6-methoxy-9,11,11-trimethyl-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7,9-pentaen-3-yl)iminothiourea?
The IUPAC name of (2-hydroxy-6-methoxy-9,11,11-trimethyl-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7,9-pentaen-3-yl)iminothiourea (CID 750917) is (2-hydroxy-6-methoxy-9,11,11-trimethyl-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7,9-pentaen-3-yl)iminothiourea.
What is the SMILES notation for (2-hydroxy-6-methoxy-9,11,11-trimethyl-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7,9-pentaen-3-yl)iminothiourea?
The canonical SMILES for (2-hydroxy-6-methoxy-9,11,11-trimethyl-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7,9-pentaen-3-yl)iminothiourea is COc1cc2c3c(c1)c(/N=N/C(N)=S)c(O)n3C(C)(C)C=C2C.
What is the InChIKey of (2-hydroxy-6-methoxy-9,11,11-trimethyl-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7,9-pentaen-3-yl)iminothiourea?
The InChIKey is NMPRKKRYIYTRDX-VHEBQXMUSA-N. The full InChI is InChI=1S/C16H18N4O2S/c1-8-7-16(2,3)20-13-10(8)5-9(22-4)6-11(13)12(14(20)21)18-19-15(17)23/h5-7,21H,1-4H3,(H2,17,23)/b19-18+.
What are the key properties of (2-hydroxy-6-methoxy-9,11,11-trimethyl-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7,9-pentaen-3-yl)iminothiourea?
(2-hydroxy-6-methoxy-9,11,11-trimethyl-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7,9-pentaen-3-yl)iminothiourea has a molecular weight of 330.41 g/mol, XLogP of 3.83, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-hydroxy-6-methoxy-9,11,11-trimethyl-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7,9-pentaen-3-yl)iminothiourea is sourced from PubChem (CID 750917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).