1-[4-(1,3-benzothiazol-4-yl)phenyl]-3-(pyrazolidin-4-ylmethyl)urea

C18H19N5OS — CID 166177368

IUPAC1-[4-(1,3-benzothiazol-4-yl)phenyl]-3-(pyrazolidin-4-ylmethyl)urea
SMILESO=C(NCC1CNNC1)Nc1ccc(-c2cccc3scnc23)cc1
InChIInChI=1S/C18H19N5OS/c24-18(19-8-12-9-21-22-10-12)23-14-6-4-13(5-7-14)15-2-1-3-16-17(15)20-11-25-16/h1-7,11-12,21-22H,8-10H2,(H2,19,23,24)
InChIKeyUSUYOLVYPRQRGJ-UHFFFAOYSA-N
MW353.45 g/mol
LogP2.81
Rot. Bonds4

About 1-[4-(1,3-benzothiazol-4-yl)phenyl]-3-(pyrazolidin-4-ylmethyl)urea

1-[4-(1,3-benzothiazol-4-yl)phenyl]-3-(pyrazolidin-4-ylmethyl)urea (PubChem CID 166177368) has the molecular formula C18H19N5OS and a molecular weight of 353.45 g/mol. Its IUPAC name is 1-[4-(1,3-benzothiazol-4-yl)phenyl]-3-(pyrazolidin-4-ylmethyl)urea.

Molecular Properties

Compound Name1-[4-(1,3-benzothiazol-4-yl)phenyl]-3-(pyrazolidin-4-ylmethyl)urea
PubChem CID166177368
Molecular FormulaC18H19N5OS
Molecular Weight353.45 g/mol
Exact Mass353.13
IUPAC Name1-[4-(1,3-benzothiazol-4-yl)phenyl]-3-(pyrazolidin-4-ylmethyl)urea
SMILESO=C(NCC1CNNC1)Nc1ccc(-c2cccc3scnc23)cc1
InChIInChI=1S/C18H19N5OS/c24-18(19-8-12-9-21-22-10-12)23-14-6-4-13(5-7-14)15-2-1-3-16-17(15)20-11-25-16/h1-7,11-12,21-22H,8-10H2,(H2,19,23,24)
InChIKeyUSUYOLVYPRQRGJ-UHFFFAOYSA-N
XLogP2.81
TPSA78.08 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.45
LogP ≤ 52.81
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(1,3-benzothiazol-4-yl)phenyl]-3-(pyrazolidin-4-ylmethyl)urea?
The IUPAC name of 1-[4-(1,3-benzothiazol-4-yl)phenyl]-3-(pyrazolidin-4-ylmethyl)urea (CID 166177368) is 1-[4-(1,3-benzothiazol-4-yl)phenyl]-3-(pyrazolidin-4-ylmethyl)urea.
What is the SMILES notation for 1-[4-(1,3-benzothiazol-4-yl)phenyl]-3-(pyrazolidin-4-ylmethyl)urea?
The canonical SMILES for 1-[4-(1,3-benzothiazol-4-yl)phenyl]-3-(pyrazolidin-4-ylmethyl)urea is O=C(NCC1CNNC1)Nc1ccc(-c2cccc3scnc23)cc1.
What is the InChIKey of 1-[4-(1,3-benzothiazol-4-yl)phenyl]-3-(pyrazolidin-4-ylmethyl)urea?
The InChIKey is USUYOLVYPRQRGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N5OS/c24-18(19-8-12-9-21-22-10-12)23-14-6-4-13(5-7-14)15-2-1-3-16-17(15)20-11-25-16/h1-7,11-12,21-22H,8-10H2,(H2,19,23,24).
What are the key properties of 1-[4-(1,3-benzothiazol-4-yl)phenyl]-3-(pyrazolidin-4-ylmethyl)urea?
1-[4-(1,3-benzothiazol-4-yl)phenyl]-3-(pyrazolidin-4-ylmethyl)urea has a molecular weight of 353.45 g/mol, XLogP of 2.81, 4 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(1,3-benzothiazol-4-yl)phenyl]-3-(pyrazolidin-4-ylmethyl)urea is sourced from PubChem (CID 166177368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).