1-(1,3-benzothiazol-2-yl)-3-phenylurea

C14H11N3OS — CID 726342

IUPAC1-(1,3-benzothiazol-2-yl)-3-phenylurea
SMILESO=C(Nc1ccccc1)Nc1nc2ccccc2s1
InChIInChI=1S/C14H11N3OS/c18-13(15-10-6-2-1-3-7-10)17-14-16-11-8-4-5-9-12(11)19-14/h1-9H,(H2,15,16,17,18)
InChIKeyLDFWEBWORFXBQN-UHFFFAOYSA-N
MW269.33 g/mol
LogP3.94
Rot. Bonds2

About 1-(1,3-benzothiazol-2-yl)-3-phenylurea

1-(1,3-benzothiazol-2-yl)-3-phenylurea (PubChem CID 726342) has the molecular formula C14H11N3OS and a molecular weight of 269.33 g/mol. Its IUPAC name is 1-(1,3-benzothiazol-2-yl)-3-phenylurea.

Molecular Properties

Compound Name1-(1,3-benzothiazol-2-yl)-3-phenylurea
PubChem CID726342
Molecular FormulaC14H11N3OS
Molecular Weight269.33 g/mol
Exact Mass269.06
IUPAC Name1-(1,3-benzothiazol-2-yl)-3-phenylurea
SMILESO=C(Nc1ccccc1)Nc1nc2ccccc2s1
InChIInChI=1S/C14H11N3OS/c18-13(15-10-6-2-1-3-7-10)17-14-16-11-8-4-5-9-12(11)19-14/h1-9H,(H2,15,16,17,18)
InChIKeyLDFWEBWORFXBQN-UHFFFAOYSA-N
XLogP3.94
TPSA54.02 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.33
LogP ≤ 53.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

Benzo(d)thiazol-2-amine
CID 8706
Methabenzthiazuron
CID 29216
2,6-Benzothiazolediamine
CID 21504
2-Benzothiazolinone, hydrazone
CID 11988
Benzthiazuron
CID 16007
2-Piperazin-1-yl-1,3-benzothiazole
CID 592122
N-(6-Nitro-2-benzothiazolyl)acetamide
CID 731719
2-Amino-6-fluorobenzothiazole
CID 319954
N-(4-fluorophenyl)-1,3-benzothiazol-2-amine
CID 2360905
2-Guanidinobenzothiazole
CID 17415
N-Methylbenzothiazol-2-amine
CID 28160
Anilinobenzothiazole
CID 230981

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzothiazol-2-yl)-3-phenylurea?
The IUPAC name of 1-(1,3-benzothiazol-2-yl)-3-phenylurea (CID 726342) is 1-(1,3-benzothiazol-2-yl)-3-phenylurea.
What is the SMILES notation for 1-(1,3-benzothiazol-2-yl)-3-phenylurea?
The canonical SMILES for 1-(1,3-benzothiazol-2-yl)-3-phenylurea is O=C(Nc1ccccc1)Nc1nc2ccccc2s1.
What is the InChIKey of 1-(1,3-benzothiazol-2-yl)-3-phenylurea?
The InChIKey is LDFWEBWORFXBQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11N3OS/c18-13(15-10-6-2-1-3-7-10)17-14-16-11-8-4-5-9-12(11)19-14/h1-9H,(H2,15,16,17,18).
What are the key properties of 1-(1,3-benzothiazol-2-yl)-3-phenylurea?
1-(1,3-benzothiazol-2-yl)-3-phenylurea has a molecular weight of 269.33 g/mol, XLogP of 3.94, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzothiazol-2-yl)-3-phenylurea is sourced from PubChem (CID 726342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).