2-[3-[[3-(1,3-thiazol-4-ylmethyl)imidazo[4,5-b]pyridin-2-yl]amino]pyrrolidin-1-yl]ethylthiourea

C17H22N8S2 — CID 88500280

IUPAC2-[3-[[3-(1,3-thiazol-4-ylmethyl)imidazo[4,5-b]pyridin-2-yl]amino]pyrrolidin-1-yl]ethylthiourea
SMILESNC(=S)NCCN1CCC(Nc2nc3cccnc3n2Cc2cscn2)C1
InChIInChI=1S/C17H22N8S2/c18-16(26)20-5-7-24-6-3-12(8-24)22-17-23-14-2-1-4-19-15(14)25(17)9-13-10-27-11-21-13/h1-2,4,10-12H,3,5-9H2,(H,22,23)(H3,18,20,26)
InChIKeyMVCWLZISJIKIJA-UHFFFAOYSA-N
MW402.55 g/mol
LogP1.26
Rot. Bonds7

About 2-[3-[[3-(1,3-thiazol-4-ylmethyl)imidazo[4,5-b]pyridin-2-yl]amino]pyrrolidin-1-yl]ethylthiourea

2-[3-[[3-(1,3-thiazol-4-ylmethyl)imidazo[4,5-b]pyridin-2-yl]amino]pyrrolidin-1-yl]ethylthiourea (PubChem CID 88500280) has the molecular formula C17H22N8S2 and a molecular weight of 402.55 g/mol. Its IUPAC name is 2-[3-[[3-(1,3-thiazol-4-ylmethyl)imidazo[4,5-b]pyridin-2-yl]amino]pyrrolidin-1-yl]ethylthiourea.

Molecular Properties

Compound Name2-[3-[[3-(1,3-thiazol-4-ylmethyl)imidazo[4,5-b]pyridin-2-yl]amino]pyrrolidin-1-yl]ethylthiourea
PubChem CID88500280
Molecular FormulaC17H22N8S2
Molecular Weight402.55 g/mol
Exact Mass402.14
IUPAC Name2-[3-[[3-(1,3-thiazol-4-ylmethyl)imidazo[4,5-b]pyridin-2-yl]amino]pyrrolidin-1-yl]ethylthiourea
SMILESNC(=S)NCCN1CCC(Nc2nc3cccnc3n2Cc2cscn2)C1
InChIInChI=1S/C17H22N8S2/c18-16(26)20-5-7-24-6-3-12(8-24)22-17-23-14-2-1-4-19-15(14)25(17)9-13-10-27-11-21-13/h1-2,4,10-12H,3,5-9H2,(H,22,23)(H3,18,20,26)
InChIKeyMVCWLZISJIKIJA-UHFFFAOYSA-N
XLogP1.26
TPSA96.92 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.55
LogP ≤ 51.26
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 2-[3-[[3-(1,3-thiazol-4-ylmethyl)imidazo[4,5-b]pyridin-2-yl]amino]pyrrolidin-1-yl]ethylthiourea?
The IUPAC name of 2-[3-[[3-(1,3-thiazol-4-ylmethyl)imidazo[4,5-b]pyridin-2-yl]amino]pyrrolidin-1-yl]ethylthiourea (CID 88500280) is 2-[3-[[3-(1,3-thiazol-4-ylmethyl)imidazo[4,5-b]pyridin-2-yl]amino]pyrrolidin-1-yl]ethylthiourea.
What is the SMILES notation for 2-[3-[[3-(1,3-thiazol-4-ylmethyl)imidazo[4,5-b]pyridin-2-yl]amino]pyrrolidin-1-yl]ethylthiourea?
The canonical SMILES for 2-[3-[[3-(1,3-thiazol-4-ylmethyl)imidazo[4,5-b]pyridin-2-yl]amino]pyrrolidin-1-yl]ethylthiourea is NC(=S)NCCN1CCC(Nc2nc3cccnc3n2Cc2cscn2)C1.
What is the InChIKey of 2-[3-[[3-(1,3-thiazol-4-ylmethyl)imidazo[4,5-b]pyridin-2-yl]amino]pyrrolidin-1-yl]ethylthiourea?
The InChIKey is MVCWLZISJIKIJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N8S2/c18-16(26)20-5-7-24-6-3-12(8-24)22-17-23-14-2-1-4-19-15(14)25(17)9-13-10-27-11-21-13/h1-2,4,10-12H,3,5-9H2,(H,22,23)(H3,18,20,26).
What are the key properties of 2-[3-[[3-(1,3-thiazol-4-ylmethyl)imidazo[4,5-b]pyridin-2-yl]amino]pyrrolidin-1-yl]ethylthiourea?
2-[3-[[3-(1,3-thiazol-4-ylmethyl)imidazo[4,5-b]pyridin-2-yl]amino]pyrrolidin-1-yl]ethylthiourea has a molecular weight of 402.55 g/mol, XLogP of 1.26, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[[3-(1,3-thiazol-4-ylmethyl)imidazo[4,5-b]pyridin-2-yl]amino]pyrrolidin-1-yl]ethylthiourea is sourced from PubChem (CID 88500280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).