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

C11H11ClN4OS — CID 110874593

IUPAC1-(3-chlorophenyl)-3-[(5-methyl-1,3,4-thiadiazol-2-yl)methyl]urea
SMILESCc1nnc(CNC(=O)Nc2cccc(Cl)c2)s1
InChIInChI=1S/C11H11ClN4OS/c1-7-15-16-10(18-7)6-13-11(17)14-9-4-2-3-8(12)5-9/h2-5H,6H2,1H3,(H2,13,14,17)
InChIKeyBGBSTCIOTHPZOF-UHFFFAOYSA-N
MW282.76 g/mol
LogP2.82
Rot. Bonds3

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

1-(3-chlorophenyl)-3-[(5-methyl-1,3,4-thiadiazol-2-yl)methyl]urea (PubChem CID 110874593) has the molecular formula C11H11ClN4OS and a molecular weight of 282.76 g/mol. Its IUPAC name is 1-(3-chlorophenyl)-3-[(5-methyl-1,3,4-thiadiazol-2-yl)methyl]urea.

Molecular Properties

Compound Name1-(3-chlorophenyl)-3-[(5-methyl-1,3,4-thiadiazol-2-yl)methyl]urea
PubChem CID110874593
Molecular FormulaC11H11ClN4OS
Molecular Weight282.76 g/mol
Exact Mass282.03
IUPAC Name1-(3-chlorophenyl)-3-[(5-methyl-1,3,4-thiadiazol-2-yl)methyl]urea
SMILESCc1nnc(CNC(=O)Nc2cccc(Cl)c2)s1
InChIInChI=1S/C11H11ClN4OS/c1-7-15-16-10(18-7)6-13-11(17)14-9-4-2-3-8(12)5-9/h2-5H,6H2,1H3,(H2,13,14,17)
InChIKeyBGBSTCIOTHPZOF-UHFFFAOYSA-N
XLogP2.82
TPSA66.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.76
LogP ≤ 52.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-(3-chlorophenyl)-3-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]urea
CID 110318337
N-(3-chlorophenyl)-5-[(pentanoylamino)methyl]-1,3,4-thiadiazole-2-carboxamide
CID 53099864
5-[[(5-chloro-2-methylphenyl)carbamoylamino]methyl]-N-phenyl-1,3,4-thiadiazole-2-carboxamide
CID 53100148
1-(3-chlorophenyl)-3-[(1-methylpyrrol-2-yl)methyl]urea
CID 110473507
1-(3-chlorophenyl)-3-[(2-chlorophenyl)methyl]urea
CID 727865
1-(3-chlorophenyl)-3-[(1-methyltetrazol-5-yl)methyl]urea
CID 110874649
1-[3-(dimethylamino)phenyl]-3-[(5-ethyl-1,3,4-thiadiazol-2-yl)methyl]urea
CID 72897833
5-[[(3-chloro-4-fluorophenyl)carbamoylamino]methyl]-N-phenyl-1,3,4-thiadiazole-2-carboxamide
CID 53100149
1-(3-chlorophenyl)-3-[(5-propan-2-yl-1,3,4-oxadiazol-2-yl)methyl]urea
CID 110368299
1-(3-chlorophenyl)-3-[[3-(hydroxymethyl)phenyl]methyl]urea
CID 63312020
N-(3-chlorophenyl)-5-[[[2-(4-methoxyphenoxy)acetyl]amino]methyl]-1,3,4-thiadiazole-2-carboxamide
CID 53099856
1-(3-chlorophenyl)-3-[[4-(dimethylamino)phenyl]methyl]urea
CID 27869113

Frequently Asked Questions

What is the IUPAC name of 1-(3-chlorophenyl)-3-[(5-methyl-1,3,4-thiadiazol-2-yl)methyl]urea?
The IUPAC name of 1-(3-chlorophenyl)-3-[(5-methyl-1,3,4-thiadiazol-2-yl)methyl]urea (CID 110874593) is 1-(3-chlorophenyl)-3-[(5-methyl-1,3,4-thiadiazol-2-yl)methyl]urea.
What is the SMILES notation for 1-(3-chlorophenyl)-3-[(5-methyl-1,3,4-thiadiazol-2-yl)methyl]urea?
The canonical SMILES for 1-(3-chlorophenyl)-3-[(5-methyl-1,3,4-thiadiazol-2-yl)methyl]urea is Cc1nnc(CNC(=O)Nc2cccc(Cl)c2)s1.
What is the InChIKey of 1-(3-chlorophenyl)-3-[(5-methyl-1,3,4-thiadiazol-2-yl)methyl]urea?
The InChIKey is BGBSTCIOTHPZOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11ClN4OS/c1-7-15-16-10(18-7)6-13-11(17)14-9-4-2-3-8(12)5-9/h2-5H,6H2,1H3,(H2,13,14,17).
What are the key properties of 1-(3-chlorophenyl)-3-[(5-methyl-1,3,4-thiadiazol-2-yl)methyl]urea?
1-(3-chlorophenyl)-3-[(5-methyl-1,3,4-thiadiazol-2-yl)methyl]urea has a molecular weight of 282.76 g/mol, XLogP of 2.82, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chlorophenyl)-3-[(5-methyl-1,3,4-thiadiazol-2-yl)methyl]urea is sourced from PubChem (CID 110874593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).