N-[(4-bromophenyl)methyl]-7-methyl-2-(morpholin-4-ylmethyl)-4-sulfanylidenethieno[2,3-b]pyridine-5-carbothioamide

C21H22BrN3OS3 — CID 10279074

IUPACN-[(4-bromophenyl)methyl]-7-methyl-2-(morpholin-4-ylmethyl)-4-sulfanylidenethieno[2,3-b]pyridine-5-carbothioamide
SMILESCn1cc(C(=S)NCc2ccc(Br)cc2)c(=S)c2cc(CN3CCOCC3)sc21
InChIInChI=1S/C21H22BrN3OS3/c1-24-13-18(20(28)23-11-14-2-4-15(22)5-3-14)19(27)17-10-16(29-21(17)24)12-25-6-8-26-9-7-25/h2-5,10,13H,6-9,11-12H2,1H3,(H,23,28)
InChIKeyKKNRYSVMKDTOCE-UHFFFAOYSA-N
MW508.53 g/mol
LogP5.03
Rot. Bonds5

About N-[(4-bromophenyl)methyl]-7-methyl-2-(morpholin-4-ylmethyl)-4-sulfanylidenethieno[2,3-b]pyridine-5-carbothioamide

N-[(4-bromophenyl)methyl]-7-methyl-2-(morpholin-4-ylmethyl)-4-sulfanylidenethieno[2,3-b]pyridine-5-carbothioamide (PubChem CID 10279074) has the molecular formula C21H22BrN3OS3 and a molecular weight of 508.53 g/mol. Its IUPAC name is N-[(4-bromophenyl)methyl]-7-methyl-2-(morpholin-4-ylmethyl)-4-sulfanylidenethieno[2,3-b]pyridine-5-carbothioamide.

Molecular Properties

Compound NameN-[(4-bromophenyl)methyl]-7-methyl-2-(morpholin-4-ylmethyl)-4-sulfanylidenethieno[2,3-b]pyridine-5-carbothioamide
PubChem CID10279074
Molecular FormulaC21H22BrN3OS3
Molecular Weight508.53 g/mol
Exact Mass507.01
IUPAC NameN-[(4-bromophenyl)methyl]-7-methyl-2-(morpholin-4-ylmethyl)-4-sulfanylidenethieno[2,3-b]pyridine-5-carbothioamide
SMILESCn1cc(C(=S)NCc2ccc(Br)cc2)c(=S)c2cc(CN3CCOCC3)sc21
InChIInChI=1S/C21H22BrN3OS3/c1-24-13-18(20(28)23-11-14-2-4-15(22)5-3-14)19(27)17-10-16(29-21(17)24)12-25-6-8-26-9-7-25/h2-5,10,13H,6-9,11-12H2,1H3,(H,23,28)
InChIKeyKKNRYSVMKDTOCE-UHFFFAOYSA-N
XLogP5.03
TPSA29.43 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.53
LogP ≤ 55.03
H-Bond Donors ≤ 51
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-[(4-bromophenyl)methyl]-7-methyl-2-(morpholin-4-ylmethyl)-4-sulfanylidenethieno[2,3-b]pyridine-5-carbothioamide?
The IUPAC name of N-[(4-bromophenyl)methyl]-7-methyl-2-(morpholin-4-ylmethyl)-4-sulfanylidenethieno[2,3-b]pyridine-5-carbothioamide (CID 10279074) is N-[(4-bromophenyl)methyl]-7-methyl-2-(morpholin-4-ylmethyl)-4-sulfanylidenethieno[2,3-b]pyridine-5-carbothioamide.
What is the SMILES notation for N-[(4-bromophenyl)methyl]-7-methyl-2-(morpholin-4-ylmethyl)-4-sulfanylidenethieno[2,3-b]pyridine-5-carbothioamide?
The canonical SMILES for N-[(4-bromophenyl)methyl]-7-methyl-2-(morpholin-4-ylmethyl)-4-sulfanylidenethieno[2,3-b]pyridine-5-carbothioamide is Cn1cc(C(=S)NCc2ccc(Br)cc2)c(=S)c2cc(CN3CCOCC3)sc21.
What is the InChIKey of N-[(4-bromophenyl)methyl]-7-methyl-2-(morpholin-4-ylmethyl)-4-sulfanylidenethieno[2,3-b]pyridine-5-carbothioamide?
The InChIKey is KKNRYSVMKDTOCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22BrN3OS3/c1-24-13-18(20(28)23-11-14-2-4-15(22)5-3-14)19(27)17-10-16(29-21(17)24)12-25-6-8-26-9-7-25/h2-5,10,13H,6-9,11-12H2,1H3,(H,23,28).
What are the key properties of N-[(4-bromophenyl)methyl]-7-methyl-2-(morpholin-4-ylmethyl)-4-sulfanylidenethieno[2,3-b]pyridine-5-carbothioamide?
N-[(4-bromophenyl)methyl]-7-methyl-2-(morpholin-4-ylmethyl)-4-sulfanylidenethieno[2,3-b]pyridine-5-carbothioamide has a molecular weight of 508.53 g/mol, XLogP of 5.03, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-bromophenyl)methyl]-7-methyl-2-(morpholin-4-ylmethyl)-4-sulfanylidenethieno[2,3-b]pyridine-5-carbothioamide is sourced from PubChem (CID 10279074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).