1-[(2S)-2-(dimethylamino)-2-(4-methylphenyl)ethyl]-3-(5-methyl-1,3,4-thiadiazol-2-yl)urea

C15H21N5OS — CID 95191116

IUPAC1-[(2S)-2-(dimethylamino)-2-(4-methylphenyl)ethyl]-3-(5-methyl-1,3,4-thiadiazol-2-yl)urea
SMILESCc1ccc([C@@H](CNC(=O)Nc2nnc(C)s2)N(C)C)cc1
InChIInChI=1S/C15H21N5OS/c1-10-5-7-12(8-6-10)13(20(3)4)9-16-14(21)17-15-19-18-11(2)22-15/h5-8,13H,9H2,1-4H3,(H2,16,17,19,21)/t13-/m1/s1
InChIKeyLKIUCDZWCGDVGS-CYBMUJFWSA-N
MW319.43 g/mol
LogP2.58
Rot. Bonds5

About 1-[(2S)-2-(dimethylamino)-2-(4-methylphenyl)ethyl]-3-(5-methyl-1,3,4-thiadiazol-2-yl)urea

1-[(2S)-2-(dimethylamino)-2-(4-methylphenyl)ethyl]-3-(5-methyl-1,3,4-thiadiazol-2-yl)urea (PubChem CID 95191116) has the molecular formula C15H21N5OS and a molecular weight of 319.43 g/mol. Its IUPAC name is 1-[(2S)-2-(dimethylamino)-2-(4-methylphenyl)ethyl]-3-(5-methyl-1,3,4-thiadiazol-2-yl)urea.

Molecular Properties

Compound Name1-[(2S)-2-(dimethylamino)-2-(4-methylphenyl)ethyl]-3-(5-methyl-1,3,4-thiadiazol-2-yl)urea
PubChem CID95191116
Molecular FormulaC15H21N5OS
Molecular Weight319.43 g/mol
Exact Mass319.15
IUPAC Name1-[(2S)-2-(dimethylamino)-2-(4-methylphenyl)ethyl]-3-(5-methyl-1,3,4-thiadiazol-2-yl)urea
SMILESCc1ccc([C@@H](CNC(=O)Nc2nnc(C)s2)N(C)C)cc1
InChIInChI=1S/C15H21N5OS/c1-10-5-7-12(8-6-10)13(20(3)4)9-16-14(21)17-15-19-18-11(2)22-15/h5-8,13H,9H2,1-4H3,(H2,16,17,19,21)/t13-/m1/s1
InChIKeyLKIUCDZWCGDVGS-CYBMUJFWSA-N
XLogP2.58
TPSA70.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.43
LogP ≤ 52.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-[(2S)-2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]-3-(5-methyl-1,3,4-thiadiazol-2-yl)urea
CID 94024716
1-[(2R)-2-(dimethylamino)-2-(4-methylphenyl)ethyl]-3-ethylurea
CID 94214383
1-(4-cyanophenyl)-3-[(2S)-2-(dimethylamino)-2-(4-methylphenyl)ethyl]urea
CID 52504835
1-ethyl-3-(5-methyl-1,3,4-thiadiazol-2-yl)urea
CID 21417198
2-amino-N-[2-(dimethylamino)-2-(4-methylphenyl)ethyl]-2-methylpropanamide
CID 119859431
4-methyl-N-(5-methyl-1,3,4-thiadiazol-2-yl)benzamide
CID 676913
N-[(2S)-2-(dimethylamino)-2-(4-methylphenyl)ethyl]-4-ethylthiadiazole-5-carboxamide
CID 94812061
1-[(2R)-2-hydroxy-3-[(1R)-1-phenylethoxy]propyl]-3-(5-methyl-1,3,4-thiadiazol-2-yl)urea
CID 94031299
2-(aminomethyl)-N-[2-(dimethylamino)-2-(4-methylphenyl)ethyl]-1,3-thiazole-4-carboxamide
CID 119859473
3-[2-(dimethylamino)-2-(4-methylphenyl)ethyl]-1,1-diethylurea
CID 60597801
N-[(2S)-2-(dimethylamino)-2-[4-(dimethylamino)phenyl]ethyl]-4-methylbenzamide
CID 7496074
N-[(2R)-2-(dimethylamino)-2-(4-methylphenyl)ethyl]-2-(3-methyl-1,2-oxazol-5-yl)acetamide
CID 125154955

Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-2-(dimethylamino)-2-(4-methylphenyl)ethyl]-3-(5-methyl-1,3,4-thiadiazol-2-yl)urea?
The IUPAC name of 1-[(2S)-2-(dimethylamino)-2-(4-methylphenyl)ethyl]-3-(5-methyl-1,3,4-thiadiazol-2-yl)urea (CID 95191116) is 1-[(2S)-2-(dimethylamino)-2-(4-methylphenyl)ethyl]-3-(5-methyl-1,3,4-thiadiazol-2-yl)urea.
What is the SMILES notation for 1-[(2S)-2-(dimethylamino)-2-(4-methylphenyl)ethyl]-3-(5-methyl-1,3,4-thiadiazol-2-yl)urea?
The canonical SMILES for 1-[(2S)-2-(dimethylamino)-2-(4-methylphenyl)ethyl]-3-(5-methyl-1,3,4-thiadiazol-2-yl)urea is Cc1ccc([C@@H](CNC(=O)Nc2nnc(C)s2)N(C)C)cc1.
What is the InChIKey of 1-[(2S)-2-(dimethylamino)-2-(4-methylphenyl)ethyl]-3-(5-methyl-1,3,4-thiadiazol-2-yl)urea?
The InChIKey is LKIUCDZWCGDVGS-CYBMUJFWSA-N. The full InChI is InChI=1S/C15H21N5OS/c1-10-5-7-12(8-6-10)13(20(3)4)9-16-14(21)17-15-19-18-11(2)22-15/h5-8,13H,9H2,1-4H3,(H2,16,17,19,21)/t13-/m1/s1.
What are the key properties of 1-[(2S)-2-(dimethylamino)-2-(4-methylphenyl)ethyl]-3-(5-methyl-1,3,4-thiadiazol-2-yl)urea?
1-[(2S)-2-(dimethylamino)-2-(4-methylphenyl)ethyl]-3-(5-methyl-1,3,4-thiadiazol-2-yl)urea has a molecular weight of 319.43 g/mol, XLogP of 2.58, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-2-(dimethylamino)-2-(4-methylphenyl)ethyl]-3-(5-methyl-1,3,4-thiadiazol-2-yl)urea is sourced from PubChem (CID 95191116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).