N-methyl-N-[3-[(3-methyl-1-sulfanylideneisoquinolin-2-yl)methylsulfonyl]-2-oxopropyl]benzenecarbothioamide

C22H22N2O3S3 — CID 159673648

IUPACN-methyl-N-[3-[(3-methyl-1-sulfanylideneisoquinolin-2-yl)methylsulfonyl]-2-oxopropyl]benzenecarbothioamide
SMILESCc1cc2ccccc2c(=S)n1CS(=O)(=O)CC(=O)CN(C)C(=S)c1ccccc1
InChIInChI=1S/C22H22N2O3S3/c1-16-12-18-10-6-7-11-20(18)22(29)24(16)15-30(26,27)14-19(25)13-23(2)21(28)17-8-4-3-5-9-17/h3-12H,13-15H2,1-2H3
InChIKeyMUHWQQJAIVYNPX-UHFFFAOYSA-N
MW458.63 g/mol
LogP3.93
Rot. Bonds7

About N-methyl-N-[3-[(3-methyl-1-sulfanylideneisoquinolin-2-yl)methylsulfonyl]-2-oxopropyl]benzenecarbothioamide

N-methyl-N-[3-[(3-methyl-1-sulfanylideneisoquinolin-2-yl)methylsulfonyl]-2-oxopropyl]benzenecarbothioamide (PubChem CID 159673648) has the molecular formula C22H22N2O3S3 and a molecular weight of 458.63 g/mol. Its IUPAC name is N-methyl-N-[3-[(3-methyl-1-sulfanylideneisoquinolin-2-yl)methylsulfonyl]-2-oxopropyl]benzenecarbothioamide.

Molecular Properties

Compound NameN-methyl-N-[3-[(3-methyl-1-sulfanylideneisoquinolin-2-yl)methylsulfonyl]-2-oxopropyl]benzenecarbothioamide
PubChem CID159673648
Molecular FormulaC22H22N2O3S3
Molecular Weight458.63 g/mol
Exact Mass458.08
IUPAC NameN-methyl-N-[3-[(3-methyl-1-sulfanylideneisoquinolin-2-yl)methylsulfonyl]-2-oxopropyl]benzenecarbothioamide
SMILESCc1cc2ccccc2c(=S)n1CS(=O)(=O)CC(=O)CN(C)C(=S)c1ccccc1
InChIInChI=1S/C22H22N2O3S3/c1-16-12-18-10-6-7-11-20(18)22(29)24(16)15-30(26,27)14-19(25)13-23(2)21(28)17-8-4-3-5-9-17/h3-12H,13-15H2,1-2H3
InChIKeyMUHWQQJAIVYNPX-UHFFFAOYSA-N
XLogP3.93
TPSA59.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.63
LogP ≤ 53.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 N-methyl-N-[3-[(3-methyl-1-sulfanylideneisoquinolin-2-yl)methylsulfonyl]-2-oxopropyl]benzenecarbothioamide?
The IUPAC name of N-methyl-N-[3-[(3-methyl-1-sulfanylideneisoquinolin-2-yl)methylsulfonyl]-2-oxopropyl]benzenecarbothioamide (CID 159673648) is N-methyl-N-[3-[(3-methyl-1-sulfanylideneisoquinolin-2-yl)methylsulfonyl]-2-oxopropyl]benzenecarbothioamide.
What is the SMILES notation for N-methyl-N-[3-[(3-methyl-1-sulfanylideneisoquinolin-2-yl)methylsulfonyl]-2-oxopropyl]benzenecarbothioamide?
The canonical SMILES for N-methyl-N-[3-[(3-methyl-1-sulfanylideneisoquinolin-2-yl)methylsulfonyl]-2-oxopropyl]benzenecarbothioamide is Cc1cc2ccccc2c(=S)n1CS(=O)(=O)CC(=O)CN(C)C(=S)c1ccccc1.
What is the InChIKey of N-methyl-N-[3-[(3-methyl-1-sulfanylideneisoquinolin-2-yl)methylsulfonyl]-2-oxopropyl]benzenecarbothioamide?
The InChIKey is MUHWQQJAIVYNPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N2O3S3/c1-16-12-18-10-6-7-11-20(18)22(29)24(16)15-30(26,27)14-19(25)13-23(2)21(28)17-8-4-3-5-9-17/h3-12H,13-15H2,1-2H3.
What are the key properties of N-methyl-N-[3-[(3-methyl-1-sulfanylideneisoquinolin-2-yl)methylsulfonyl]-2-oxopropyl]benzenecarbothioamide?
N-methyl-N-[3-[(3-methyl-1-sulfanylideneisoquinolin-2-yl)methylsulfonyl]-2-oxopropyl]benzenecarbothioamide has a molecular weight of 458.63 g/mol, XLogP of 3.93, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-N-[3-[(3-methyl-1-sulfanylideneisoquinolin-2-yl)methylsulfonyl]-2-oxopropyl]benzenecarbothioamide is sourced from PubChem (CID 159673648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).