3-phenyl-1-(pyridin-4-ylmethyl)-1-(2-sulfanylidene-3H-1,3-benzothiazol-6-yl)urea

C20H16N4OS2 — CID 141055348

IUPAC3-phenyl-1-(pyridin-4-ylmethyl)-1-(2-sulfanylidene-3H-1,3-benzothiazol-6-yl)urea
SMILESO=C(Nc1ccccc1)N(Cc1ccncc1)c1ccc2[nH]c(=S)sc2c1
InChIInChI=1S/C20H16N4OS2/c25-19(22-15-4-2-1-3-5-15)24(13-14-8-10-21-11-9-14)16-6-7-17-18(12-16)27-20(26)23-17/h1-12H,13H2,(H,22,25)(H,23,26)
InChIKeyNUAFAMYUXSIIQM-UHFFFAOYSA-N
MW392.51 g/mol
LogP5.59
Rot. Bonds4

About 3-phenyl-1-(pyridin-4-ylmethyl)-1-(2-sulfanylidene-3H-1,3-benzothiazol-6-yl)urea

3-phenyl-1-(pyridin-4-ylmethyl)-1-(2-sulfanylidene-3H-1,3-benzothiazol-6-yl)urea (PubChem CID 141055348) has the molecular formula C20H16N4OS2 and a molecular weight of 392.51 g/mol. Its IUPAC name is 3-phenyl-1-(pyridin-4-ylmethyl)-1-(2-sulfanylidene-3H-1,3-benzothiazol-6-yl)urea.

Molecular Properties

Compound Name3-phenyl-1-(pyridin-4-ylmethyl)-1-(2-sulfanylidene-3H-1,3-benzothiazol-6-yl)urea
PubChem CID141055348
Molecular FormulaC20H16N4OS2
Molecular Weight392.51 g/mol
Exact Mass392.08
IUPAC Name3-phenyl-1-(pyridin-4-ylmethyl)-1-(2-sulfanylidene-3H-1,3-benzothiazol-6-yl)urea
SMILESO=C(Nc1ccccc1)N(Cc1ccncc1)c1ccc2[nH]c(=S)sc2c1
InChIInChI=1S/C20H16N4OS2/c25-19(22-15-4-2-1-3-5-15)24(13-14-8-10-21-11-9-14)16-6-7-17-18(12-16)27-20(26)23-17/h1-12H,13H2,(H,22,25)(H,23,26)
InChIKeyNUAFAMYUXSIIQM-UHFFFAOYSA-N
XLogP5.59
TPSA61.02 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500392.51
LogP ≤ 55.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-phenyl-1-(pyridin-4-ylmethyl)-1-(2-sulfanylidene-3H-1,3-benzothiazol-6-yl)urea?
The IUPAC name of 3-phenyl-1-(pyridin-4-ylmethyl)-1-(2-sulfanylidene-3H-1,3-benzothiazol-6-yl)urea (CID 141055348) is 3-phenyl-1-(pyridin-4-ylmethyl)-1-(2-sulfanylidene-3H-1,3-benzothiazol-6-yl)urea.
What is the SMILES notation for 3-phenyl-1-(pyridin-4-ylmethyl)-1-(2-sulfanylidene-3H-1,3-benzothiazol-6-yl)urea?
The canonical SMILES for 3-phenyl-1-(pyridin-4-ylmethyl)-1-(2-sulfanylidene-3H-1,3-benzothiazol-6-yl)urea is O=C(Nc1ccccc1)N(Cc1ccncc1)c1ccc2[nH]c(=S)sc2c1.
What is the InChIKey of 3-phenyl-1-(pyridin-4-ylmethyl)-1-(2-sulfanylidene-3H-1,3-benzothiazol-6-yl)urea?
The InChIKey is NUAFAMYUXSIIQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16N4OS2/c25-19(22-15-4-2-1-3-5-15)24(13-14-8-10-21-11-9-14)16-6-7-17-18(12-16)27-20(26)23-17/h1-12H,13H2,(H,22,25)(H,23,26).
What are the key properties of 3-phenyl-1-(pyridin-4-ylmethyl)-1-(2-sulfanylidene-3H-1,3-benzothiazol-6-yl)urea?
3-phenyl-1-(pyridin-4-ylmethyl)-1-(2-sulfanylidene-3H-1,3-benzothiazol-6-yl)urea has a molecular weight of 392.51 g/mol, XLogP of 5.59, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-phenyl-1-(pyridin-4-ylmethyl)-1-(2-sulfanylidene-3H-1,3-benzothiazol-6-yl)urea is sourced from PubChem (CID 141055348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).