(3-butyl-6-methoxy-2-methylquinolin-4-yl)sulfanylmethanediamine

C16H23N3OS — CID 3142221

IUPAC(3-butyl-6-methoxy-2-methylquinolin-4-yl)sulfanylmethanediamine
SMILESCCCCc1c(C)nc2ccc(OC)cc2c1SC(N)N
InChIInChI=1S/C16H23N3OS/c1-4-5-6-12-10(2)19-14-8-7-11(20-3)9-13(14)15(12)21-16(17)18/h7-9,16H,4-6,17-18H2,1-3H3
InChIKeyVIJMWPCFVOLYML-UHFFFAOYSA-N
MW305.45 g/mol
LogP3.19
Rot. Bonds6

About (3-butyl-6-methoxy-2-methylquinolin-4-yl)sulfanylmethanediamine

(3-butyl-6-methoxy-2-methylquinolin-4-yl)sulfanylmethanediamine (PubChem CID 3142221) has the molecular formula C16H23N3OS and a molecular weight of 305.45 g/mol. Its IUPAC name is (3-butyl-6-methoxy-2-methylquinolin-4-yl)sulfanylmethanediamine.

Molecular Properties

Compound Name(3-butyl-6-methoxy-2-methylquinolin-4-yl)sulfanylmethanediamine
PubChem CID3142221
Molecular FormulaC16H23N3OS
Molecular Weight305.45 g/mol
Exact Mass305.16
IUPAC Name(3-butyl-6-methoxy-2-methylquinolin-4-yl)sulfanylmethanediamine
SMILESCCCCc1c(C)nc2ccc(OC)cc2c1SC(N)N
InChIInChI=1S/C16H23N3OS/c1-4-5-6-12-10(2)19-14-8-7-11(20-3)9-13(14)15(12)21-16(17)18/h7-9,16H,4-6,17-18H2,1-3H3
InChIKeyVIJMWPCFVOLYML-UHFFFAOYSA-N
XLogP3.19
TPSA74.16 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.45
LogP ≤ 53.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3-butyl-6-methoxy-2-methylquinolin-4-yl)sulfanylmethanediamine?
The IUPAC name of (3-butyl-6-methoxy-2-methylquinolin-4-yl)sulfanylmethanediamine (CID 3142221) is (3-butyl-6-methoxy-2-methylquinolin-4-yl)sulfanylmethanediamine.
What is the SMILES notation for (3-butyl-6-methoxy-2-methylquinolin-4-yl)sulfanylmethanediamine?
The canonical SMILES for (3-butyl-6-methoxy-2-methylquinolin-4-yl)sulfanylmethanediamine is CCCCc1c(C)nc2ccc(OC)cc2c1SC(N)N.
What is the InChIKey of (3-butyl-6-methoxy-2-methylquinolin-4-yl)sulfanylmethanediamine?
The InChIKey is VIJMWPCFVOLYML-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N3OS/c1-4-5-6-12-10(2)19-14-8-7-11(20-3)9-13(14)15(12)21-16(17)18/h7-9,16H,4-6,17-18H2,1-3H3.
What are the key properties of (3-butyl-6-methoxy-2-methylquinolin-4-yl)sulfanylmethanediamine?
(3-butyl-6-methoxy-2-methylquinolin-4-yl)sulfanylmethanediamine has a molecular weight of 305.45 g/mol, XLogP of 3.19, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3-butyl-6-methoxy-2-methylquinolin-4-yl)sulfanylmethanediamine is sourced from PubChem (CID 3142221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).