4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]-N'-hydroxybenzenecarboximidamide;methanethiol

C19H17ClN4OS — CID 161267017

IUPAC4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]-N'-hydroxybenzenecarboximidamide;methanethiol
SMILESCS.NC(=NO)c1ccc(C#Cc2c(N)ncc3ccc(Cl)cc23)cc1
InChIInChI=1S/C18H13ClN4O.CH4S/c19-14-7-6-13-10-22-18(21)15(16(13)9-14)8-3-11-1-4-12(5-2-11)17(20)23-24;1-2/h1-2,4-7,9-10,24H,(H2,20,23)(H2,21,22);2H,1H3
InChIKeyVDHXVBCDRCODAU-UHFFFAOYSA-N
MW384.89 g/mol
LogP3.51
Rot. Bonds1

About 4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]-N'-hydroxybenzenecarboximidamide;methanethiol

4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]-N'-hydroxybenzenecarboximidamide;methanethiol (PubChem CID 161267017) has the molecular formula C19H17ClN4OS and a molecular weight of 384.89 g/mol. Its IUPAC name is 4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]-N'-hydroxybenzenecarboximidamide;methanethiol.

Molecular Properties

Compound Name4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]-N'-hydroxybenzenecarboximidamide;methanethiol
PubChem CID161267017
Molecular FormulaC19H17ClN4OS
Molecular Weight384.89 g/mol
Exact Mass384.08
IUPAC Name4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]-N'-hydroxybenzenecarboximidamide;methanethiol
SMILESCS.NC(=NO)c1ccc(C#Cc2c(N)ncc3ccc(Cl)cc23)cc1
InChIInChI=1S/C18H13ClN4O.CH4S/c19-14-7-6-13-10-22-18(21)15(16(13)9-14)8-3-11-1-4-12(5-2-11)17(20)23-24;1-2/h1-2,4-7,9-10,24H,(H2,20,23)(H2,21,22);2H,1H3
InChIKeyVDHXVBCDRCODAU-UHFFFAOYSA-N
XLogP3.51
TPSA97.52 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.89
LogP ≤ 53.51
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

4-[2-(3-aminoisoquinolin-4-yl)ethynyl]-N'-hydroxybenzenecarboximidamide
CID 118687647
1-[4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]phenyl]pentan-1-one
CID 159955526
1-[4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]phenyl]-5-(dimethylamino)pentan-1-one
CID 158366302
4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]-N-[3-(dimethylcarbamoylamino)-2-hydroxypropyl]benzamide
CID 142291188
4-[2-(3-amino-6-methylisoquinolin-4-yl)ethynyl]benzoic acid
CID 129256827
[4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]phenyl]-(3-aminopropylamino)methanol
CID 134276920
1-[4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]phenyl]-5-indazol-1-ylpentan-1-one
CID 158732374
[4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]phenyl]-(4-piperidin-1-ylpiperidin-1-yl)methanone
CID 134264280
1-[4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]phenyl]-6-(4,5-dihydro-1H-imidazol-2-yl)hexan-1-one
CID 158797792
N-[3-[[4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]benzoyl]amino]-2-hydroxypropyl]sulfamoyl fluoride
CID 138724695
tert-butyl N-[N'-[4-[[4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]benzoyl]amino]cyclohexyl]carbamimidoyl]carbamate
CID 134276891
4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]-N-[4-[[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]amino]cyclohexyl]benzamide
CID 167104026

Frequently Asked Questions

What is the IUPAC name of 4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]-N'-hydroxybenzenecarboximidamide;methanethiol?
The IUPAC name of 4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]-N'-hydroxybenzenecarboximidamide;methanethiol (CID 161267017) is 4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]-N'-hydroxybenzenecarboximidamide;methanethiol.
What is the SMILES notation for 4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]-N'-hydroxybenzenecarboximidamide;methanethiol?
The canonical SMILES for 4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]-N'-hydroxybenzenecarboximidamide;methanethiol is CS.NC(=NO)c1ccc(C#Cc2c(N)ncc3ccc(Cl)cc23)cc1.
What is the InChIKey of 4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]-N'-hydroxybenzenecarboximidamide;methanethiol?
The InChIKey is VDHXVBCDRCODAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13ClN4O.CH4S/c19-14-7-6-13-10-22-18(21)15(16(13)9-14)8-3-11-1-4-12(5-2-11)17(20)23-24;1-2/h1-2,4-7,9-10,24H,(H2,20,23)(H2,21,22);2H,1H3.
What are the key properties of 4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]-N'-hydroxybenzenecarboximidamide;methanethiol?
4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]-N'-hydroxybenzenecarboximidamide;methanethiol has a molecular weight of 384.89 g/mol, XLogP of 3.51, 1 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]-N'-hydroxybenzenecarboximidamide;methanethiol is sourced from PubChem (CID 161267017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).