1-(4-oxo-5,6,7,8-tetrahydro-[1,3]thiazolo[5,4-c]azepin-2-yl)-3-thiophen-2-ylurea

C12H12N4O2S2 — CID 71811033

IUPAC1-(4-oxo-5,6,7,8-tetrahydro-[1,3]thiazolo[5,4-c]azepin-2-yl)-3-thiophen-2-ylurea
SMILESO=C(Nc1cccs1)Nc1nc2c(s1)C(=O)NCCC2
InChIInChI=1S/C12H12N4O2S2/c17-10-9-7(3-1-5-13-10)14-12(20-9)16-11(18)15-8-4-2-6-19-8/h2,4,6H,1,3,5H2,(H,13,17)(H2,14,15,16,18)
InChIKeyNXSNSEZAQUILOU-UHFFFAOYSA-N
MW308.39 g/mol
LogP2.52
Rot. Bonds2

About 1-(4-oxo-5,6,7,8-tetrahydro-[1,3]thiazolo[5,4-c]azepin-2-yl)-3-thiophen-2-ylurea

1-(4-oxo-5,6,7,8-tetrahydro-[1,3]thiazolo[5,4-c]azepin-2-yl)-3-thiophen-2-ylurea (PubChem CID 71811033) has the molecular formula C12H12N4O2S2 and a molecular weight of 308.39 g/mol. Its IUPAC name is 1-(4-oxo-5,6,7,8-tetrahydro-[1,3]thiazolo[5,4-c]azepin-2-yl)-3-thiophen-2-ylurea.

Molecular Properties

Compound Name1-(4-oxo-5,6,7,8-tetrahydro-[1,3]thiazolo[5,4-c]azepin-2-yl)-3-thiophen-2-ylurea
PubChem CID71811033
Molecular FormulaC12H12N4O2S2
Molecular Weight308.39 g/mol
Exact Mass308.04
IUPAC Name1-(4-oxo-5,6,7,8-tetrahydro-[1,3]thiazolo[5,4-c]azepin-2-yl)-3-thiophen-2-ylurea
SMILESO=C(Nc1cccs1)Nc1nc2c(s1)C(=O)NCCC2
InChIInChI=1S/C12H12N4O2S2/c17-10-9-7(3-1-5-13-10)14-12(20-9)16-11(18)15-8-4-2-6-19-8/h2,4,6H,1,3,5H2,(H,13,17)(H2,14,15,16,18)
InChIKeyNXSNSEZAQUILOU-UHFFFAOYSA-N
XLogP2.52
TPSA83.12 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.39
LogP ≤ 52.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(4-oxo-5,6,7,8-tetrahydro-[1,3]thiazolo[5,4-c]azepin-2-yl)-3-thiophen-2-ylurea?
The IUPAC name of 1-(4-oxo-5,6,7,8-tetrahydro-[1,3]thiazolo[5,4-c]azepin-2-yl)-3-thiophen-2-ylurea (CID 71811033) is 1-(4-oxo-5,6,7,8-tetrahydro-[1,3]thiazolo[5,4-c]azepin-2-yl)-3-thiophen-2-ylurea.
What is the SMILES notation for 1-(4-oxo-5,6,7,8-tetrahydro-[1,3]thiazolo[5,4-c]azepin-2-yl)-3-thiophen-2-ylurea?
The canonical SMILES for 1-(4-oxo-5,6,7,8-tetrahydro-[1,3]thiazolo[5,4-c]azepin-2-yl)-3-thiophen-2-ylurea is O=C(Nc1cccs1)Nc1nc2c(s1)C(=O)NCCC2.
What is the InChIKey of 1-(4-oxo-5,6,7,8-tetrahydro-[1,3]thiazolo[5,4-c]azepin-2-yl)-3-thiophen-2-ylurea?
The InChIKey is NXSNSEZAQUILOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N4O2S2/c17-10-9-7(3-1-5-13-10)14-12(20-9)16-11(18)15-8-4-2-6-19-8/h2,4,6H,1,3,5H2,(H,13,17)(H2,14,15,16,18).
What are the key properties of 1-(4-oxo-5,6,7,8-tetrahydro-[1,3]thiazolo[5,4-c]azepin-2-yl)-3-thiophen-2-ylurea?
1-(4-oxo-5,6,7,8-tetrahydro-[1,3]thiazolo[5,4-c]azepin-2-yl)-3-thiophen-2-ylurea has a molecular weight of 308.39 g/mol, XLogP of 2.52, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-oxo-5,6,7,8-tetrahydro-[1,3]thiazolo[5,4-c]azepin-2-yl)-3-thiophen-2-ylurea is sourced from PubChem (CID 71811033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).