1-amino-N-(2-methylsulfanylpropyl)isoquinoline-4-carboxamide

C14H17N3OS — CID 106772784

IUPAC1-amino-N-(2-methylsulfanylpropyl)isoquinoline-4-carboxamide
SMILESCSC(C)CNC(=O)c1cnc(N)c2ccccc12
InChIInChI=1S/C14H17N3OS/c1-9(19-2)7-17-14(18)12-8-16-13(15)11-6-4-3-5-10(11)12/h3-6,8-9H,7H2,1-2H3,(H2,15,16)(H,17,18)
InChIKeyWFORQOWFXWJNTJ-UHFFFAOYSA-N
MW275.38 g/mol
LogP2.30
Rot. Bonds4

About 1-amino-N-(2-methylsulfanylpropyl)isoquinoline-4-carboxamide

1-amino-N-(2-methylsulfanylpropyl)isoquinoline-4-carboxamide (PubChem CID 106772784) has the molecular formula C14H17N3OS and a molecular weight of 275.38 g/mol. Its IUPAC name is 1-amino-N-(2-methylsulfanylpropyl)isoquinoline-4-carboxamide.

Molecular Properties

Compound Name1-amino-N-(2-methylsulfanylpropyl)isoquinoline-4-carboxamide
PubChem CID106772784
Molecular FormulaC14H17N3OS
Molecular Weight275.38 g/mol
Exact Mass275.11
IUPAC Name1-amino-N-(2-methylsulfanylpropyl)isoquinoline-4-carboxamide
SMILESCSC(C)CNC(=O)c1cnc(N)c2ccccc12
InChIInChI=1S/C14H17N3OS/c1-9(19-2)7-17-14(18)12-8-16-13(15)11-6-4-3-5-10(11)12/h3-6,8-9H,7H2,1-2H3,(H2,15,16)(H,17,18)
InChIKeyWFORQOWFXWJNTJ-UHFFFAOYSA-N
XLogP2.30
TPSA68.01 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.38
LogP ≤ 52.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-amino-N-(2-methoxyethyl)isoquinoline-4-carboxamide
CID 106770080
1-amino-N-(3-methylsulfinylbutyl)isoquinoline-4-carboxamide
CID 106772878
1-amino-N-[2-(2-methylpropoxy)ethyl]isoquinoline-4-carboxamide
CID 106773007
1-amino-N-(2-methylpentan-3-yl)isoquinoline-4-carboxamide
CID 106771061
1-amino-N-(cyclopropylmethyl)isoquinoline-4-carboxamide
CID 106770157
1-amino-N-(2-ethoxyethyl)isoquinoline-4-carboxamide
CID 106769712
2-[(1-aminoisoquinoline-4-carbonyl)amino]ethyl carbamate
CID 106772640
1-amino-N-(4,4,4-trifluorobutyl)isoquinoline-4-carboxamide
CID 106772541
1-amino-N-(2H-tetrazol-5-ylmethyl)isoquinoline-4-carboxamide
CID 106771195
1-amino-N-(thiophen-2-ylmethyl)isoquinoline-4-carboxamide
CID 106770448
1-amino-N-(1,3-thiazol-5-ylmethyl)isoquinoline-4-carboxamide
CID 106772963
1-amino-N-(2-butoxyethyl)isoquinoline-4-carboxamide
CID 106771455

Frequently Asked Questions

What is the IUPAC name of 1-amino-N-(2-methylsulfanylpropyl)isoquinoline-4-carboxamide?
The IUPAC name of 1-amino-N-(2-methylsulfanylpropyl)isoquinoline-4-carboxamide (CID 106772784) is 1-amino-N-(2-methylsulfanylpropyl)isoquinoline-4-carboxamide.
What is the SMILES notation for 1-amino-N-(2-methylsulfanylpropyl)isoquinoline-4-carboxamide?
The canonical SMILES for 1-amino-N-(2-methylsulfanylpropyl)isoquinoline-4-carboxamide is CSC(C)CNC(=O)c1cnc(N)c2ccccc12.
What is the InChIKey of 1-amino-N-(2-methylsulfanylpropyl)isoquinoline-4-carboxamide?
The InChIKey is WFORQOWFXWJNTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3OS/c1-9(19-2)7-17-14(18)12-8-16-13(15)11-6-4-3-5-10(11)12/h3-6,8-9H,7H2,1-2H3,(H2,15,16)(H,17,18).
What are the key properties of 1-amino-N-(2-methylsulfanylpropyl)isoquinoline-4-carboxamide?
1-amino-N-(2-methylsulfanylpropyl)isoquinoline-4-carboxamide has a molecular weight of 275.38 g/mol, XLogP of 2.30, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-amino-N-(2-methylsulfanylpropyl)isoquinoline-4-carboxamide is sourced from PubChem (CID 106772784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).