1-benzhydryl-3-[3-(1,3-benzothiazol-2-yl)phenyl]urea

C27H21N3OS — CID 121082236

IUPAC1-benzhydryl-3-[3-(1,3-benzothiazol-2-yl)phenyl]urea
SMILESO=C(Nc1cccc(-c2nc3ccccc3s2)c1)NC(c1ccccc1)c1ccccc1
InChIInChI=1S/C27H21N3OS/c31-27(30-25(19-10-3-1-4-11-19)20-12-5-2-6-13-20)28-22-15-9-14-21(18-22)26-29-23-16-7-8-17-24(23)32-26/h1-18,25H,(H2,28,30,31)
InChIKeySNYCIGZZDOVNON-UHFFFAOYSA-N
MW435.55 g/mol
LogP6.87
Rot. Bonds5

About 1-benzhydryl-3-[3-(1,3-benzothiazol-2-yl)phenyl]urea

1-benzhydryl-3-[3-(1,3-benzothiazol-2-yl)phenyl]urea (PubChem CID 121082236) has the molecular formula C27H21N3OS and a molecular weight of 435.55 g/mol. Its IUPAC name is 1-benzhydryl-3-[3-(1,3-benzothiazol-2-yl)phenyl]urea.

Molecular Properties

Compound Name1-benzhydryl-3-[3-(1,3-benzothiazol-2-yl)phenyl]urea
PubChem CID121082236
Molecular FormulaC27H21N3OS
Molecular Weight435.55 g/mol
Exact Mass435.14
IUPAC Name1-benzhydryl-3-[3-(1,3-benzothiazol-2-yl)phenyl]urea
SMILESO=C(Nc1cccc(-c2nc3ccccc3s2)c1)NC(c1ccccc1)c1ccccc1
InChIInChI=1S/C27H21N3OS/c31-27(30-25(19-10-3-1-4-11-19)20-12-5-2-6-13-20)28-22-15-9-14-21(18-22)26-29-23-16-7-8-17-24(23)32-26/h1-18,25H,(H2,28,30,31)
InChIKeySNYCIGZZDOVNON-UHFFFAOYSA-N
XLogP6.87
TPSA54.02 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.55
LogP ≤ 56.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-[3-(1,3-benzothiazol-2-yl)phenyl]-2,3,4,5,6-pentafluorobenzamide
CID 5067994
(2R)-N-[3-(1,3-benzothiazol-2-yl)phenyl]-2-phenoxypropanamide
CID 1107338
N-[3-(1,3-benzothiazol-2-yl)phenyl]-2-(4-hydroxyphenyl)acetamide
CID 78837215
1-[3-(1,3-benzothiazol-2-yl)phenyl]-3-(4-ethoxyphenyl)urea
CID 7120930
N-[3-(1,3-benzothiazol-2-yl)phenyl]-4-tert-butylbenzamide
CID 2303166
N-[3-(1,3-benzothiazol-2-yl)phenyl]-2-naphthalen-2-ylacetamide
CID 16849367
N-[3-(1,3-benzothiazol-2-yl)phenyl]-2-chloro-6-iodobenzamide
CID 70815255
1-[4-(1,3-benzothiazol-2-yl)phenyl]-3-(3-chlorophenyl)urea
CID 46381124
S-[2-[3-(1,3-benzothiazol-2-yl)anilino]-2-oxoethyl] ethanethioate
CID 16949140
3-amino-N-[3-(1,3-benzothiazol-2-yl)phenyl]pyrazine-2-carboxamide
CID 34290939
N-[3-(1,3-benzothiazol-2-yl)phenyl]-1H-1,2,4-triazole-5-carboxamide
CID 2290422
N-[3-(1,3-benzothiazol-2-yl)phenyl]-2-(4-fluorophenyl)sulfanylacetamide
CID 8610050

Frequently Asked Questions

What is the IUPAC name of 1-benzhydryl-3-[3-(1,3-benzothiazol-2-yl)phenyl]urea?
The IUPAC name of 1-benzhydryl-3-[3-(1,3-benzothiazol-2-yl)phenyl]urea (CID 121082236) is 1-benzhydryl-3-[3-(1,3-benzothiazol-2-yl)phenyl]urea.
What is the SMILES notation for 1-benzhydryl-3-[3-(1,3-benzothiazol-2-yl)phenyl]urea?
The canonical SMILES for 1-benzhydryl-3-[3-(1,3-benzothiazol-2-yl)phenyl]urea is O=C(Nc1cccc(-c2nc3ccccc3s2)c1)NC(c1ccccc1)c1ccccc1.
What is the InChIKey of 1-benzhydryl-3-[3-(1,3-benzothiazol-2-yl)phenyl]urea?
The InChIKey is SNYCIGZZDOVNON-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21N3OS/c31-27(30-25(19-10-3-1-4-11-19)20-12-5-2-6-13-20)28-22-15-9-14-21(18-22)26-29-23-16-7-8-17-24(23)32-26/h1-18,25H,(H2,28,30,31).
What are the key properties of 1-benzhydryl-3-[3-(1,3-benzothiazol-2-yl)phenyl]urea?
1-benzhydryl-3-[3-(1,3-benzothiazol-2-yl)phenyl]urea has a molecular weight of 435.55 g/mol, XLogP of 6.87, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzhydryl-3-[3-(1,3-benzothiazol-2-yl)phenyl]urea is sourced from PubChem (CID 121082236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).