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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Related Compounds

1-pentyl-3-pyridin-4-yl-1-(2-sulfanylidene-3H-1,3-benzothiazol-6-yl)urea
CID 91060813
1-phenyl-3-(2-sulfanylidene-3H-1,3-benzothiazol-6-yl)thiourea
CID 836716
1,1-diethyl-3-(2-sulfanylidene-3H-1,3-benzothiazol-6-yl)urea
CID 110445109
1-benzyl-1-methyl-3-pyridin-4-ylurea
CID 47385426
pyridin-4-yl(pyridin-4-ylmethyl)carbamic acid
CID 66997302
1-phenyl-1-propyl-3-pyridin-4-ylurea
CID 134101956
1-(4-fluorophenyl)-1-[(4-hydroxy-3-methoxyphenyl)methyl]-3-phenylurea
CID 129012477
1-benzyl-3-phenyl-1-(4,5,6,7-tetrahydro-1,3-thiazepin-2-yl)urea
CID 15322982
6-phenyl-3H-1,3-benzothiazole-2-thione
CID 22057660
1-[benzyl(methyl)amino]-1-methyl-3-phenylurea
CID 70294389
2-[4-chloro-N-(phenylcarbamoyl)anilino]acetic acid
CID 60829611
pyridin-4-ylmethyl-[3-(trifluoromethyl)phenyl]carbamic acid
CID 66996492

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).