3-[6-[[(5-amino-1,3,4-thiadiazol-2-yl)amino]methyl]-1-(2-methyloxan-4-yl)indol-3-yl]benzenecarbothioamide

C24H26N6OS2 — CID 138630391

IUPAC3-[6-[[(5-amino-1,3,4-thiadiazol-2-yl)amino]methyl]-1-(2-methyloxan-4-yl)indol-3-yl]benzenecarbothioamide
SMILESCC1CC(n2cc(-c3cccc(C(N)=S)c3)c3ccc(CNc4nnc(N)s4)cc32)CCO1
InChIInChI=1S/C24H26N6OS2/c1-14-9-18(7-8-31-14)30-13-20(16-3-2-4-17(11-16)22(25)32)19-6-5-15(10-21(19)30)12-27-24-29-28-23(26)33-24/h2-6,10-11,13-14,18H,7-9,12H2,1H3,(H2,25,32)(H2,26,28)(H,27,29)
InChIKeyMQMOAPULHOWYCF-UHFFFAOYSA-N
MW478.65 g/mol
LogP4.73
Rot. Bonds6

About 3-[6-[[(5-amino-1,3,4-thiadiazol-2-yl)amino]methyl]-1-(2-methyloxan-4-yl)indol-3-yl]benzenecarbothioamide

3-[6-[[(5-amino-1,3,4-thiadiazol-2-yl)amino]methyl]-1-(2-methyloxan-4-yl)indol-3-yl]benzenecarbothioamide (PubChem CID 138630391) has the molecular formula C24H26N6OS2 and a molecular weight of 478.65 g/mol. Its IUPAC name is 3-[6-[[(5-amino-1,3,4-thiadiazol-2-yl)amino]methyl]-1-(2-methyloxan-4-yl)indol-3-yl]benzenecarbothioamide.

Molecular Properties

Compound Name3-[6-[[(5-amino-1,3,4-thiadiazol-2-yl)amino]methyl]-1-(2-methyloxan-4-yl)indol-3-yl]benzenecarbothioamide
PubChem CID138630391
Molecular FormulaC24H26N6OS2
Molecular Weight478.65 g/mol
Exact Mass478.16
IUPAC Name3-[6-[[(5-amino-1,3,4-thiadiazol-2-yl)amino]methyl]-1-(2-methyloxan-4-yl)indol-3-yl]benzenecarbothioamide
SMILESCC1CC(n2cc(-c3cccc(C(N)=S)c3)c3ccc(CNc4nnc(N)s4)cc32)CCO1
InChIInChI=1S/C24H26N6OS2/c1-14-9-18(7-8-31-14)30-13-20(16-3-2-4-17(11-16)22(25)32)19-6-5-15(10-21(19)30)12-27-24-29-28-23(26)33-24/h2-6,10-11,13-14,18H,7-9,12H2,1H3,(H2,25,32)(H2,26,28)(H,27,29)
InChIKeyMQMOAPULHOWYCF-UHFFFAOYSA-N
XLogP4.73
TPSA104.01 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.65
LogP ≤ 54.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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 3-[6-[[(5-amino-1,3,4-thiadiazol-2-yl)amino]methyl]-1-(2-methyloxan-4-yl)indol-3-yl]benzenecarbothioamide?
The IUPAC name of 3-[6-[[(5-amino-1,3,4-thiadiazol-2-yl)amino]methyl]-1-(2-methyloxan-4-yl)indol-3-yl]benzenecarbothioamide (CID 138630391) is 3-[6-[[(5-amino-1,3,4-thiadiazol-2-yl)amino]methyl]-1-(2-methyloxan-4-yl)indol-3-yl]benzenecarbothioamide.
What is the SMILES notation for 3-[6-[[(5-amino-1,3,4-thiadiazol-2-yl)amino]methyl]-1-(2-methyloxan-4-yl)indol-3-yl]benzenecarbothioamide?
The canonical SMILES for 3-[6-[[(5-amino-1,3,4-thiadiazol-2-yl)amino]methyl]-1-(2-methyloxan-4-yl)indol-3-yl]benzenecarbothioamide is CC1CC(n2cc(-c3cccc(C(N)=S)c3)c3ccc(CNc4nnc(N)s4)cc32)CCO1.
What is the InChIKey of 3-[6-[[(5-amino-1,3,4-thiadiazol-2-yl)amino]methyl]-1-(2-methyloxan-4-yl)indol-3-yl]benzenecarbothioamide?
The InChIKey is MQMOAPULHOWYCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N6OS2/c1-14-9-18(7-8-31-14)30-13-20(16-3-2-4-17(11-16)22(25)32)19-6-5-15(10-21(19)30)12-27-24-29-28-23(26)33-24/h2-6,10-11,13-14,18H,7-9,12H2,1H3,(H2,25,32)(H2,26,28)(H,27,29).
What are the key properties of 3-[6-[[(5-amino-1,3,4-thiadiazol-2-yl)amino]methyl]-1-(2-methyloxan-4-yl)indol-3-yl]benzenecarbothioamide?
3-[6-[[(5-amino-1,3,4-thiadiazol-2-yl)amino]methyl]-1-(2-methyloxan-4-yl)indol-3-yl]benzenecarbothioamide has a molecular weight of 478.65 g/mol, XLogP of 4.73, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-[[(5-amino-1,3,4-thiadiazol-2-yl)amino]methyl]-1-(2-methyloxan-4-yl)indol-3-yl]benzenecarbothioamide is sourced from PubChem (CID 138630391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).