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

C18H18N4OS — CID 71851800

IUPAC1-(2,4-dimethylphenyl)-3-[(5-phenyl-1,3,4-thiadiazol-2-yl)methyl]urea
SMILESCc1ccc(NC(=O)NCc2nnc(-c3ccccc3)s2)c(C)c1
InChIInChI=1S/C18H18N4OS/c1-12-8-9-15(13(2)10-12)20-18(23)19-11-16-21-22-17(24-16)14-6-4-3-5-7-14/h3-10H,11H2,1-2H3,(H2,19,20,23)
InChIKeyDXOAIFUXXNJYEE-UHFFFAOYSA-N
MW338.44 g/mol
LogP4.14
Rot. Bonds4

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

1-(2,4-dimethylphenyl)-3-[(5-phenyl-1,3,4-thiadiazol-2-yl)methyl]urea (PubChem CID 71851800) has the molecular formula C18H18N4OS and a molecular weight of 338.44 g/mol. Its IUPAC name is 1-(2,4-dimethylphenyl)-3-[(5-phenyl-1,3,4-thiadiazol-2-yl)methyl]urea.

Molecular Properties

Compound Name1-(2,4-dimethylphenyl)-3-[(5-phenyl-1,3,4-thiadiazol-2-yl)methyl]urea
PubChem CID71851800
Molecular FormulaC18H18N4OS
Molecular Weight338.44 g/mol
Exact Mass338.12
IUPAC Name1-(2,4-dimethylphenyl)-3-[(5-phenyl-1,3,4-thiadiazol-2-yl)methyl]urea
SMILESCc1ccc(NC(=O)NCc2nnc(-c3ccccc3)s2)c(C)c1
InChIInChI=1S/C18H18N4OS/c1-12-8-9-15(13(2)10-12)20-18(23)19-11-16-21-22-17(24-16)14-6-4-3-5-7-14/h3-10H,11H2,1-2H3,(H2,19,20,23)
InChIKeyDXOAIFUXXNJYEE-UHFFFAOYSA-N
XLogP4.14
TPSA66.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.44
LogP ≤ 54.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-(4-chlorophenyl)-3-[(5-phenyl-1,3,4-thiadiazol-2-yl)methyl]urea
CID 110874844
2-[[(2,4-dimethylphenyl)carbamoylamino]methyl]-1,3-thiazole-4-carboxylic acid
CID 66378977
N-[5-(4-chlorophenyl)-1,3,4-thiadiazol-2-yl]-2-[(2,4-dimethylphenyl)carbamoylamino]-3-phenylpropanamide
CID 3964260
N-[(5-phenyl-1,3,4-thiadiazol-2-yl)methyl]benzamide
CID 110873740
2,6-dihydroxy-N-[(5-phenyl-1,3,4-thiadiazol-2-yl)methyl]benzamide
CID 154751637
1-[(2-bromophenyl)methyl]-3-(2,4-dimethylphenyl)urea
CID 108897860
1-(2,3-dihydro-1H-isoindol-5-ylmethyl)-3-[(5-phenyl-1,3,4-thiadiazol-2-yl)methyl]urea
CID 167947615
N-[(5-phenyl-1,3,4-thiadiazol-2-yl)methyl]thiomorpholine-4-carboxamide
CID 75380368
[5-(4-hydroxyphenyl)-1,3,4-thiadiazol-2-yl]methylcarbamic acid
CID 136641585
3-(2,4-dimethylphenyl)-N-(5-phenyl-1,3,4-thiadiazol-2-yl)propanamide
CID 24649218
1-(2,4-dimethylphenyl)-3-prop-2-ynylurea
CID 97180603
1-(2,4-dimethylphenyl)-3-[[4-(trifluoromethyl)phenyl]methyl]urea
CID 3822404

Frequently Asked Questions

What is the IUPAC name of 1-(2,4-dimethylphenyl)-3-[(5-phenyl-1,3,4-thiadiazol-2-yl)methyl]urea?
The IUPAC name of 1-(2,4-dimethylphenyl)-3-[(5-phenyl-1,3,4-thiadiazol-2-yl)methyl]urea (CID 71851800) is 1-(2,4-dimethylphenyl)-3-[(5-phenyl-1,3,4-thiadiazol-2-yl)methyl]urea.
What is the SMILES notation for 1-(2,4-dimethylphenyl)-3-[(5-phenyl-1,3,4-thiadiazol-2-yl)methyl]urea?
The canonical SMILES for 1-(2,4-dimethylphenyl)-3-[(5-phenyl-1,3,4-thiadiazol-2-yl)methyl]urea is Cc1ccc(NC(=O)NCc2nnc(-c3ccccc3)s2)c(C)c1.
What is the InChIKey of 1-(2,4-dimethylphenyl)-3-[(5-phenyl-1,3,4-thiadiazol-2-yl)methyl]urea?
The InChIKey is DXOAIFUXXNJYEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N4OS/c1-12-8-9-15(13(2)10-12)20-18(23)19-11-16-21-22-17(24-16)14-6-4-3-5-7-14/h3-10H,11H2,1-2H3,(H2,19,20,23).
What are the key properties of 1-(2,4-dimethylphenyl)-3-[(5-phenyl-1,3,4-thiadiazol-2-yl)methyl]urea?
1-(2,4-dimethylphenyl)-3-[(5-phenyl-1,3,4-thiadiazol-2-yl)methyl]urea has a molecular weight of 338.44 g/mol, XLogP of 4.14, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,4-dimethylphenyl)-3-[(5-phenyl-1,3,4-thiadiazol-2-yl)methyl]urea is sourced from PubChem (CID 71851800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).