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

C15H21N5O2S — CID 94024716

IUPAC1-[(2S)-2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]-3-(5-methyl-1,3,4-thiadiazol-2-yl)urea
SMILESCOc1ccc([C@@H](CNC(=O)Nc2nnc(C)s2)N(C)C)cc1
InChIInChI=1S/C15H21N5O2S/c1-10-18-19-15(23-10)17-14(21)16-9-13(20(2)3)11-5-7-12(22-4)8-6-11/h5-8,13H,9H2,1-4H3,(H2,16,17,19,21)/t13-/m1/s1
InChIKeyBEIVHKZVHZQPCJ-CYBMUJFWSA-N
MW335.43 g/mol
LogP2.28
Rot. Bonds6

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

1-[(2S)-2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]-3-(5-methyl-1,3,4-thiadiazol-2-yl)urea (PubChem CID 94024716) has the molecular formula C15H21N5O2S and a molecular weight of 335.43 g/mol. Its IUPAC name is 1-[(2S)-2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]-3-(5-methyl-1,3,4-thiadiazol-2-yl)urea.

Molecular Properties

Compound Name1-[(2S)-2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]-3-(5-methyl-1,3,4-thiadiazol-2-yl)urea
PubChem CID94024716
Molecular FormulaC15H21N5O2S
Molecular Weight335.43 g/mol
Exact Mass335.14
IUPAC Name1-[(2S)-2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]-3-(5-methyl-1,3,4-thiadiazol-2-yl)urea
SMILESCOc1ccc([C@@H](CNC(=O)Nc2nnc(C)s2)N(C)C)cc1
InChIInChI=1S/C15H21N5O2S/c1-10-18-19-15(23-10)17-14(21)16-9-13(20(2)3)11-5-7-12(22-4)8-6-11/h5-8,13H,9H2,1-4H3,(H2,16,17,19,21)/t13-/m1/s1
InChIKeyBEIVHKZVHZQPCJ-CYBMUJFWSA-N
XLogP2.28
TPSA79.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.43
LogP ≤ 52.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

1-[(2S)-2-(dimethylamino)-2-(4-methylphenyl)ethyl]-3-(5-methyl-1,3,4-thiadiazol-2-yl)urea
CID 95191116
1-[(2S)-2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]-3-(2,5-dimethylpyrazol-3-yl)urea
CID 94174620
1-(4-chlorophenyl)-3-[2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]urea
CID 43001414
1-cyclopropyl-3-[2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]urea
CID 112501881
1-[2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]-3-(2-methoxyphenyl)urea
CID 51168501
1-[2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]-3-(2-iodophenyl)urea
CID 55697090
1-[2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]-3-(1-methyl-6-oxo-3-pyridinyl)urea
CID 146080958
1-[2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]-3-(2-methyl-4-pyrimidin-2-ylsulfanylphenyl)urea
CID 56554771
N-[(2R)-2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]-3,4-dimethylbenzamide
CID 7987402
N-[2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]-3,4-dimethoxybenzamide
CID 3564631
N-[(2R)-2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]-3,4-dimethoxybenzamide
CID 2129227
N-[2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]-3,5-dimethoxy-4-methylbenzamide
CID 43003305

Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]-3-(5-methyl-1,3,4-thiadiazol-2-yl)urea?
The IUPAC name of 1-[(2S)-2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]-3-(5-methyl-1,3,4-thiadiazol-2-yl)urea (CID 94024716) is 1-[(2S)-2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]-3-(5-methyl-1,3,4-thiadiazol-2-yl)urea.
What is the SMILES notation for 1-[(2S)-2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]-3-(5-methyl-1,3,4-thiadiazol-2-yl)urea?
The canonical SMILES for 1-[(2S)-2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]-3-(5-methyl-1,3,4-thiadiazol-2-yl)urea is COc1ccc([C@@H](CNC(=O)Nc2nnc(C)s2)N(C)C)cc1.
What is the InChIKey of 1-[(2S)-2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]-3-(5-methyl-1,3,4-thiadiazol-2-yl)urea?
The InChIKey is BEIVHKZVHZQPCJ-CYBMUJFWSA-N. The full InChI is InChI=1S/C15H21N5O2S/c1-10-18-19-15(23-10)17-14(21)16-9-13(20(2)3)11-5-7-12(22-4)8-6-11/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-methoxyphenyl)ethyl]-3-(5-methyl-1,3,4-thiadiazol-2-yl)urea?
1-[(2S)-2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]-3-(5-methyl-1,3,4-thiadiazol-2-yl)urea has a molecular weight of 335.43 g/mol, XLogP of 2.28, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]-3-(5-methyl-1,3,4-thiadiazol-2-yl)urea is sourced from PubChem (CID 94024716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).