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

C27H32N6OS3 — CID 145401439

IUPAC3-[6-[[(5-amino-1,3-thiazol-2-yl)amino]methyl]-1-(1-propylsulfinylpiperidin-4-yl)indol-3-yl]benzenecarbothioamide
SMILESCCCS(=O)N1CCC(n2cc(-c3cccc(C(N)=S)c3)c3ccc(CNc4ncc(N)s4)cc32)CC1
InChIInChI=1S/C27H32N6OS3/c1-2-12-37(34)32-10-8-21(9-11-32)33-17-23(19-4-3-5-20(14-19)26(29)35)22-7-6-18(13-24(22)33)15-30-27-31-16-25(28)36-27/h3-7,13-14,16-17,21H,2,8-12,15,28H2,1H3,(H2,29,35)(H,30,31)
InChIKeyFWLJFYANUBNOPU-UHFFFAOYSA-N
MW552.80 g/mol
LogP5.30
Rot. Bonds9

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

3-[6-[[(5-amino-1,3-thiazol-2-yl)amino]methyl]-1-(1-propylsulfinylpiperidin-4-yl)indol-3-yl]benzenecarbothioamide (PubChem CID 145401439) has the molecular formula C27H32N6OS3 and a molecular weight of 552.80 g/mol. Its IUPAC name is 3-[6-[[(5-amino-1,3-thiazol-2-yl)amino]methyl]-1-(1-propylsulfinylpiperidin-4-yl)indol-3-yl]benzenecarbothioamide.

Molecular Properties

Compound Name3-[6-[[(5-amino-1,3-thiazol-2-yl)amino]methyl]-1-(1-propylsulfinylpiperidin-4-yl)indol-3-yl]benzenecarbothioamide
PubChem CID145401439
Molecular FormulaC27H32N6OS3
Molecular Weight552.80 g/mol
Exact Mass552.18
IUPAC Name3-[6-[[(5-amino-1,3-thiazol-2-yl)amino]methyl]-1-(1-propylsulfinylpiperidin-4-yl)indol-3-yl]benzenecarbothioamide
SMILESCCCS(=O)N1CCC(n2cc(-c3cccc(C(N)=S)c3)c3ccc(CNc4ncc(N)s4)cc32)CC1
InChIInChI=1S/C27H32N6OS3/c1-2-12-37(34)32-10-8-21(9-11-32)33-17-23(19-4-3-5-20(14-19)26(29)35)22-7-6-18(13-24(22)33)15-30-27-31-16-25(28)36-27/h3-7,13-14,16-17,21H,2,8-12,15,28H2,1H3,(H2,29,35)(H,30,31)
InChIKeyFWLJFYANUBNOPU-UHFFFAOYSA-N
XLogP5.30
TPSA102.20 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.80
LogP ≤ 55.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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-thiazol-2-yl)amino]methyl]-1-(1-propylsulfinylpiperidin-4-yl)indol-3-yl]benzenecarbothioamide?
The IUPAC name of 3-[6-[[(5-amino-1,3-thiazol-2-yl)amino]methyl]-1-(1-propylsulfinylpiperidin-4-yl)indol-3-yl]benzenecarbothioamide (CID 145401439) is 3-[6-[[(5-amino-1,3-thiazol-2-yl)amino]methyl]-1-(1-propylsulfinylpiperidin-4-yl)indol-3-yl]benzenecarbothioamide.
What is the SMILES notation for 3-[6-[[(5-amino-1,3-thiazol-2-yl)amino]methyl]-1-(1-propylsulfinylpiperidin-4-yl)indol-3-yl]benzenecarbothioamide?
The canonical SMILES for 3-[6-[[(5-amino-1,3-thiazol-2-yl)amino]methyl]-1-(1-propylsulfinylpiperidin-4-yl)indol-3-yl]benzenecarbothioamide is CCCS(=O)N1CCC(n2cc(-c3cccc(C(N)=S)c3)c3ccc(CNc4ncc(N)s4)cc32)CC1.
What is the InChIKey of 3-[6-[[(5-amino-1,3-thiazol-2-yl)amino]methyl]-1-(1-propylsulfinylpiperidin-4-yl)indol-3-yl]benzenecarbothioamide?
The InChIKey is FWLJFYANUBNOPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32N6OS3/c1-2-12-37(34)32-10-8-21(9-11-32)33-17-23(19-4-3-5-20(14-19)26(29)35)22-7-6-18(13-24(22)33)15-30-27-31-16-25(28)36-27/h3-7,13-14,16-17,21H,2,8-12,15,28H2,1H3,(H2,29,35)(H,30,31).
What are the key properties of 3-[6-[[(5-amino-1,3-thiazol-2-yl)amino]methyl]-1-(1-propylsulfinylpiperidin-4-yl)indol-3-yl]benzenecarbothioamide?
3-[6-[[(5-amino-1,3-thiazol-2-yl)amino]methyl]-1-(1-propylsulfinylpiperidin-4-yl)indol-3-yl]benzenecarbothioamide has a molecular weight of 552.80 g/mol, XLogP of 5.30, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-[[(5-amino-1,3-thiazol-2-yl)amino]methyl]-1-(1-propylsulfinylpiperidin-4-yl)indol-3-yl]benzenecarbothioamide is sourced from PubChem (CID 145401439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).