ethanol;isoquinoline-1-carboxylic acid;1-isoquinolin-1-ylethanone;4-isoquinolin-1-yl-1,3-thiazol-2-amine;methane;methanol;methyl isoquinoline-1-carboxylate;thiourea

C51H60N8O7S2 — CID 159562929

IUPACethanol;isoquinoline-1-carboxylic acid;1-isoquinolin-1-ylethanone;4-isoquinolin-1-yl-1,3-thiazol-2-amine;methane;methanol;methyl isoquinoline-1-carboxylate;thiourea
SMILESC.C.C.CC(=O)c1nccc2ccccc12.CCO.CO.COC(=O)c1nccc2ccccc12.NC(N)=S.Nc1nc(-c2nccc3ccccc23)cs1.O=C(O)c1nccc2ccccc12
InChIInChI=1S/C12H9N3S.C11H9NO2.C11H9NO.C10H7NO2.C2H6O.CH4N2S.CH4O.3CH4/c13-12-15-10(7-16-12)11-9-4-2-1-3-8(9)5-6-14-11;1-14-11(13)10-9-5-3-2-4-8(9)6-7-12-10;1-8(13)11-10-5-3-2-4-9(10)6-7-12-11;12-10(13)9-8-4-2-1-3-7(8)5-6-11-9;1-2-3;2-1(3)4;1-2;;;/h1-7H,(H2,13,15);2-7H,1H3;2-7H,1H3;1-6H,(H,12,13);3H,2H2,1H3;(H4,2,3,4);2H,1H3;3*1H4
InChIKeyMGVQHZXWHQEHMO-UHFFFAOYSA-N
MW961.22 g/mol
LogP10.04
Rot. Bonds4

About ethanol;isoquinoline-1-carboxylic acid;1-isoquinolin-1-ylethanone;4-isoquinolin-1-yl-1,3-thiazol-2-amine;methane;methanol;methyl isoquinoline-1-carboxylate;thiourea

ethanol;isoquinoline-1-carboxylic acid;1-isoquinolin-1-ylethanone;4-isoquinolin-1-yl-1,3-thiazol-2-amine;methane;methanol;methyl isoquinoline-1-carboxylate;thiourea (PubChem CID 159562929) has the molecular formula C51H60N8O7S2 and a molecular weight of 961.22 g/mol. Its IUPAC name is ethanol;isoquinoline-1-carboxylic acid;1-isoquinolin-1-ylethanone;4-isoquinolin-1-yl-1,3-thiazol-2-amine;methane;methanol;methyl isoquinoline-1-carboxylate;thiourea.

Molecular Properties

Compound Nameethanol;isoquinoline-1-carboxylic acid;1-isoquinolin-1-ylethanone;4-isoquinolin-1-yl-1,3-thiazol-2-amine;methane;methanol;methyl isoquinoline-1-carboxylate;thiourea
PubChem CID159562929
Molecular FormulaC51H60N8O7S2
Molecular Weight961.22 g/mol
Exact Mass960.40
IUPAC Nameethanol;isoquinoline-1-carboxylic acid;1-isoquinolin-1-ylethanone;4-isoquinolin-1-yl-1,3-thiazol-2-amine;methane;methanol;methyl isoquinoline-1-carboxylate;thiourea
SMILESC.C.C.CC(=O)c1nccc2ccccc12.CCO.CO.COC(=O)c1nccc2ccccc12.NC(N)=S.Nc1nc(-c2nccc3ccccc23)cs1.O=C(O)c1nccc2ccccc12
InChIInChI=1S/C12H9N3S.C11H9NO2.C11H9NO.C10H7NO2.C2H6O.CH4N2S.CH4O.3CH4/c13-12-15-10(7-16-12)11-9-4-2-1-3-8(9)5-6-14-11;1-14-11(13)10-9-5-3-2-4-8(9)6-7-12-10;1-8(13)11-10-5-3-2-4-9(10)6-7-12-11;12-10(13)9-8-4-2-1-3-7(8)5-6-11-9;1-2-3;2-1(3)4;1-2;;;/h1-7H,(H2,13,15);2-7H,1H3;2-7H,1H3;1-6H,(H,12,13);3H,2H2,1H3;(H4,2,3,4);2H,1H3;3*1H4
InChIKeyMGVQHZXWHQEHMO-UHFFFAOYSA-N
XLogP10.04
TPSA263.64 Ų
H-Bond Donors6
H-Bond Acceptors14
Rotatable Bonds4
Heavy Atoms68
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500961.22
LogP ≤ 510.04
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1014

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 ethanol;isoquinoline-1-carboxylic acid;1-isoquinolin-1-ylethanone;4-isoquinolin-1-yl-1,3-thiazol-2-amine;methane;methanol;methyl isoquinoline-1-carboxylate;thiourea?
The IUPAC name of ethanol;isoquinoline-1-carboxylic acid;1-isoquinolin-1-ylethanone;4-isoquinolin-1-yl-1,3-thiazol-2-amine;methane;methanol;methyl isoquinoline-1-carboxylate;thiourea (CID 159562929) is ethanol;isoquinoline-1-carboxylic acid;1-isoquinolin-1-ylethanone;4-isoquinolin-1-yl-1,3-thiazol-2-amine;methane;methanol;methyl isoquinoline-1-carboxylate;thiourea.
What is the SMILES notation for ethanol;isoquinoline-1-carboxylic acid;1-isoquinolin-1-ylethanone;4-isoquinolin-1-yl-1,3-thiazol-2-amine;methane;methanol;methyl isoquinoline-1-carboxylate;thiourea?
The canonical SMILES for ethanol;isoquinoline-1-carboxylic acid;1-isoquinolin-1-ylethanone;4-isoquinolin-1-yl-1,3-thiazol-2-amine;methane;methanol;methyl isoquinoline-1-carboxylate;thiourea is C.C.C.CC(=O)c1nccc2ccccc12.CCO.CO.COC(=O)c1nccc2ccccc12.NC(N)=S.Nc1nc(-c2nccc3ccccc23)cs1.O=C(O)c1nccc2ccccc12.
What is the InChIKey of ethanol;isoquinoline-1-carboxylic acid;1-isoquinolin-1-ylethanone;4-isoquinolin-1-yl-1,3-thiazol-2-amine;methane;methanol;methyl isoquinoline-1-carboxylate;thiourea?
The InChIKey is MGVQHZXWHQEHMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9N3S.C11H9NO2.C11H9NO.C10H7NO2.C2H6O.CH4N2S.CH4O.3CH4/c13-12-15-10(7-16-12)11-9-4-2-1-3-8(9)5-6-14-11;1-14-11(13)10-9-5-3-2-4-8(9)6-7-12-10;1-8(13)11-10-5-3-2-4-9(10)6-7-12-11;12-10(13)9-8-4-2-1-3-7(8)5-6-11-9;1-2-3;2-1(3)4;1-2;;;/h1-7H,(H2,13,15);2-7H,1H3;2-7H,1H3;1-6H,(H,12,13);3H,2H2,1H3;(H4,2,3,4);2H,1H3;3*1H4.
What are the key properties of ethanol;isoquinoline-1-carboxylic acid;1-isoquinolin-1-ylethanone;4-isoquinolin-1-yl-1,3-thiazol-2-amine;methane;methanol;methyl isoquinoline-1-carboxylate;thiourea?
ethanol;isoquinoline-1-carboxylic acid;1-isoquinolin-1-ylethanone;4-isoquinolin-1-yl-1,3-thiazol-2-amine;methane;methanol;methyl isoquinoline-1-carboxylate;thiourea has a molecular weight of 961.22 g/mol, XLogP of 10.04, 4 rotatable bonds, 6 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for ethanol;isoquinoline-1-carboxylic acid;1-isoquinolin-1-ylethanone;4-isoquinolin-1-yl-1,3-thiazol-2-amine;methane;methanol;methyl isoquinoline-1-carboxylate;thiourea is sourced from PubChem (CID 159562929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).