1-cyclopropyl-3-(2-methyl-1,3-benzothiazol-5-yl)-1-(1,3-thiazol-2-ylmethyl)urea

C16H16N4OS2 — CID 72864955

IUPAC1-cyclopropyl-3-(2-methyl-1,3-benzothiazol-5-yl)-1-(1,3-thiazol-2-ylmethyl)urea
SMILESCc1nc2cc(NC(=O)N(Cc3nccs3)C3CC3)ccc2s1
InChIInChI=1S/C16H16N4OS2/c1-10-18-13-8-11(2-5-14(13)23-10)19-16(21)20(12-3-4-12)9-15-17-6-7-22-15/h2,5-8,12H,3-4,9H2,1H3,(H,19,21)
InChIKeyRQNGOQPUBPZXCS-UHFFFAOYSA-N
MW344.47 g/mol
LogP4.26
Rot. Bonds4

About 1-cyclopropyl-3-(2-methyl-1,3-benzothiazol-5-yl)-1-(1,3-thiazol-2-ylmethyl)urea

1-cyclopropyl-3-(2-methyl-1,3-benzothiazol-5-yl)-1-(1,3-thiazol-2-ylmethyl)urea (PubChem CID 72864955) has the molecular formula C16H16N4OS2 and a molecular weight of 344.47 g/mol. Its IUPAC name is 1-cyclopropyl-3-(2-methyl-1,3-benzothiazol-5-yl)-1-(1,3-thiazol-2-ylmethyl)urea.

Molecular Properties

Compound Name1-cyclopropyl-3-(2-methyl-1,3-benzothiazol-5-yl)-1-(1,3-thiazol-2-ylmethyl)urea
PubChem CID72864955
Molecular FormulaC16H16N4OS2
Molecular Weight344.47 g/mol
Exact Mass344.08
IUPAC Name1-cyclopropyl-3-(2-methyl-1,3-benzothiazol-5-yl)-1-(1,3-thiazol-2-ylmethyl)urea
SMILESCc1nc2cc(NC(=O)N(Cc3nccs3)C3CC3)ccc2s1
InChIInChI=1S/C16H16N4OS2/c1-10-18-13-8-11(2-5-14(13)23-10)19-16(21)20(12-3-4-12)9-15-17-6-7-22-15/h2,5-8,12H,3-4,9H2,1H3,(H,19,21)
InChIKeyRQNGOQPUBPZXCS-UHFFFAOYSA-N
XLogP4.26
TPSA58.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.47
LogP ≤ 54.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-cyclopropyl-3-(2-methyl-1,3-benzothiazol-5-yl)-1-(1,3-thiazol-2-ylmethyl)urea?
The IUPAC name of 1-cyclopropyl-3-(2-methyl-1,3-benzothiazol-5-yl)-1-(1,3-thiazol-2-ylmethyl)urea (CID 72864955) is 1-cyclopropyl-3-(2-methyl-1,3-benzothiazol-5-yl)-1-(1,3-thiazol-2-ylmethyl)urea.
What is the SMILES notation for 1-cyclopropyl-3-(2-methyl-1,3-benzothiazol-5-yl)-1-(1,3-thiazol-2-ylmethyl)urea?
The canonical SMILES for 1-cyclopropyl-3-(2-methyl-1,3-benzothiazol-5-yl)-1-(1,3-thiazol-2-ylmethyl)urea is Cc1nc2cc(NC(=O)N(Cc3nccs3)C3CC3)ccc2s1.
What is the InChIKey of 1-cyclopropyl-3-(2-methyl-1,3-benzothiazol-5-yl)-1-(1,3-thiazol-2-ylmethyl)urea?
The InChIKey is RQNGOQPUBPZXCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N4OS2/c1-10-18-13-8-11(2-5-14(13)23-10)19-16(21)20(12-3-4-12)9-15-17-6-7-22-15/h2,5-8,12H,3-4,9H2,1H3,(H,19,21).
What are the key properties of 1-cyclopropyl-3-(2-methyl-1,3-benzothiazol-5-yl)-1-(1,3-thiazol-2-ylmethyl)urea?
1-cyclopropyl-3-(2-methyl-1,3-benzothiazol-5-yl)-1-(1,3-thiazol-2-ylmethyl)urea has a molecular weight of 344.47 g/mol, XLogP of 4.26, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclopropyl-3-(2-methyl-1,3-benzothiazol-5-yl)-1-(1,3-thiazol-2-ylmethyl)urea is sourced from PubChem (CID 72864955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).