1-(1,2,3-benzothiadiazol-5-yl)-3-[(4-chlorophenyl)methyl]urea

C14H11ClN4OS — CID 23604373

IUPAC1-(1,2,3-benzothiadiazol-5-yl)-3-[(4-chlorophenyl)methyl]urea
SMILESO=C(NCc1ccc(Cl)cc1)Nc1ccc2snnc2c1
InChIInChI=1S/C14H11ClN4OS/c15-10-3-1-9(2-4-10)8-16-14(20)17-11-5-6-13-12(7-11)18-19-21-13/h1-7H,8H2,(H2,16,17,20)
InChIKeyJEENOUTYLDASFY-UHFFFAOYSA-N
MW318.79 g/mol
LogP3.67
Rot. Bonds3

About 1-(1,2,3-benzothiadiazol-5-yl)-3-[(4-chlorophenyl)methyl]urea

1-(1,2,3-benzothiadiazol-5-yl)-3-[(4-chlorophenyl)methyl]urea (PubChem CID 23604373) has the molecular formula C14H11ClN4OS and a molecular weight of 318.79 g/mol. Its IUPAC name is 1-(1,2,3-benzothiadiazol-5-yl)-3-[(4-chlorophenyl)methyl]urea.

Molecular Properties

Compound Name1-(1,2,3-benzothiadiazol-5-yl)-3-[(4-chlorophenyl)methyl]urea
PubChem CID23604373
Molecular FormulaC14H11ClN4OS
Molecular Weight318.79 g/mol
Exact Mass318.03
IUPAC Name1-(1,2,3-benzothiadiazol-5-yl)-3-[(4-chlorophenyl)methyl]urea
SMILESO=C(NCc1ccc(Cl)cc1)Nc1ccc2snnc2c1
InChIInChI=1S/C14H11ClN4OS/c15-10-3-1-9(2-4-10)8-16-14(20)17-11-5-6-13-12(7-11)18-19-21-13/h1-7H,8H2,(H2,16,17,20)
InChIKeyJEENOUTYLDASFY-UHFFFAOYSA-N
XLogP3.67
TPSA66.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.79
LogP ≤ 53.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(4-chlorophenyl)methyl]-3-(2,3-dimethylquinoxalin-6-yl)urea
CID 108885483
1-[4-(aminomethyl)phenyl]-3-[(4-chlorophenyl)methyl]urea;hydrochloride
CID 166173336
1-(4-amino-3-chlorophenyl)-3-[(4-chlorophenyl)methyl]urea
CID 108899226
1-[(4-bromophenyl)methyl]-3-(4-chlorophenyl)urea
CID 60968991
1-[(4-chlorophenyl)methyl]-3-(4-methylphenyl)urea
CID 2982210
N-[3-[(4-chlorophenyl)methylcarbamoylamino]phenyl]acetamide
CID 108884075
1-[(4-chlorophenyl)methyl]-3-(3-iodophenyl)urea
CID 5171614
1-[(4-chlorophenyl)methyl]-3-(3-methylsulfanylphenyl)urea
CID 17087557
1-(4-chlorophenyl)-3-[(4-propan-2-ylphenyl)methyl]urea
CID 172617530
1-(4-tert-butylphenyl)-3-[(4-chlorophenyl)methyl]urea
CID 108884751
1-(1,2,3-benzothiadiazol-6-yl)-3-(pyridin-2-ylmethyl)urea
CID 71583724
1-[(4-chlorophenyl)methyl]-3-(1,2-oxazol-3-yl)urea
CID 108811814

Frequently Asked Questions

What is the IUPAC name of 1-(1,2,3-benzothiadiazol-5-yl)-3-[(4-chlorophenyl)methyl]urea?
The IUPAC name of 1-(1,2,3-benzothiadiazol-5-yl)-3-[(4-chlorophenyl)methyl]urea (CID 23604373) is 1-(1,2,3-benzothiadiazol-5-yl)-3-[(4-chlorophenyl)methyl]urea.
What is the SMILES notation for 1-(1,2,3-benzothiadiazol-5-yl)-3-[(4-chlorophenyl)methyl]urea?
The canonical SMILES for 1-(1,2,3-benzothiadiazol-5-yl)-3-[(4-chlorophenyl)methyl]urea is O=C(NCc1ccc(Cl)cc1)Nc1ccc2snnc2c1.
What is the InChIKey of 1-(1,2,3-benzothiadiazol-5-yl)-3-[(4-chlorophenyl)methyl]urea?
The InChIKey is JEENOUTYLDASFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11ClN4OS/c15-10-3-1-9(2-4-10)8-16-14(20)17-11-5-6-13-12(7-11)18-19-21-13/h1-7H,8H2,(H2,16,17,20).
What are the key properties of 1-(1,2,3-benzothiadiazol-5-yl)-3-[(4-chlorophenyl)methyl]urea?
1-(1,2,3-benzothiadiazol-5-yl)-3-[(4-chlorophenyl)methyl]urea has a molecular weight of 318.79 g/mol, XLogP of 3.67, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,2,3-benzothiadiazol-5-yl)-3-[(4-chlorophenyl)methyl]urea is sourced from PubChem (CID 23604373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).