(2S)-N-[(2S)-2-(dimethylamino)-2-(4-methylphenyl)ethyl]-2-pyrimidin-2-ylsulfanylpropanamide

C18H24N4OS — CID 94814627

IUPAC(2S)-N-[(2S)-2-(dimethylamino)-2-(4-methylphenyl)ethyl]-2-pyrimidin-2-ylsulfanylpropanamide
SMILESCc1ccc([C@@H](CNC(=O)[C@H](C)Sc2ncccn2)N(C)C)cc1
InChIInChI=1S/C18H24N4OS/c1-13-6-8-15(9-7-13)16(22(3)4)12-21-17(23)14(2)24-18-19-10-5-11-20-18/h5-11,14,16H,12H2,1-4H3,(H,21,23)/t14-,16+/m0/s1
InChIKeyJTBOZSMAVGKOIC-GOEBONIOSA-N
MW344.48 g/mol
LogP2.68
Rot. Bonds7

About (2S)-N-[(2S)-2-(dimethylamino)-2-(4-methylphenyl)ethyl]-2-pyrimidin-2-ylsulfanylpropanamide

(2S)-N-[(2S)-2-(dimethylamino)-2-(4-methylphenyl)ethyl]-2-pyrimidin-2-ylsulfanylpropanamide (PubChem CID 94814627) has the molecular formula C18H24N4OS and a molecular weight of 344.48 g/mol. Its IUPAC name is (2S)-N-[(2S)-2-(dimethylamino)-2-(4-methylphenyl)ethyl]-2-pyrimidin-2-ylsulfanylpropanamide.

Molecular Properties

Compound Name(2S)-N-[(2S)-2-(dimethylamino)-2-(4-methylphenyl)ethyl]-2-pyrimidin-2-ylsulfanylpropanamide
PubChem CID94814627
Molecular FormulaC18H24N4OS
Molecular Weight344.48 g/mol
Exact Mass344.17
IUPAC Name(2S)-N-[(2S)-2-(dimethylamino)-2-(4-methylphenyl)ethyl]-2-pyrimidin-2-ylsulfanylpropanamide
SMILESCc1ccc([C@@H](CNC(=O)[C@H](C)Sc2ncccn2)N(C)C)cc1
InChIInChI=1S/C18H24N4OS/c1-13-6-8-15(9-7-13)16(22(3)4)12-21-17(23)14(2)24-18-19-10-5-11-20-18/h5-11,14,16H,12H2,1-4H3,(H,21,23)/t14-,16+/m0/s1
InChIKeyJTBOZSMAVGKOIC-GOEBONIOSA-N
XLogP2.68
TPSA58.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.48
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(4-methylphenyl)methyl]-2-pyrimidin-2-ylsulfanylpropanamide
CID 47119370
(2R)-N-[(2S)-2-(diethylamino)-2-(furan-2-yl)ethyl]-2-pyrimidin-2-ylsulfanylpropanamide
CID 94816743
(2R)-N-[(2R)-2-(dimethylamino)-2-(4-methylphenyl)ethyl]-2-propan-2-ylsulfonylpropanamide
CID 94821438
N-(pyridin-4-ylmethyl)-2-pyrimidin-2-ylsulfanylpropanamide
CID 47408950
N-[2-(dimethylamino)-2-(4-methylphenyl)ethyl]-3-(4-fluorophenyl)-2-methylpropanamide
CID 110302878
1-[(2R)-2-(dimethylamino)-2-(4-methylphenyl)ethyl]-3-ethylurea
CID 94214383
3-[2-(dimethylamino)-2-(4-methylphenyl)ethyl]-1,1-diethylurea
CID 60597801
2-amino-N-[2-(dimethylamino)-2-(4-methylphenyl)ethyl]-2-methylpropanamide
CID 119859431
(2S)-N-(3-methoxypropyl)-2-pyrimidin-2-ylsulfanylpropanamide
CID 39082461
N-[(2S)-2-(dimethylamino)-2-(4-methylphenyl)ethyl]-2-phenoxyacetamide
CID 41318293
N-[(2R)-2-(dimethylamino)-2-(4-methylphenyl)ethyl]-4-phenylbenzamide
CID 8701383
(2S)-2-(4-methylphenyl)sulfanyl-N-[(2S)-2-phenylpropyl]propanamide
CID 39758716

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(2S)-2-(dimethylamino)-2-(4-methylphenyl)ethyl]-2-pyrimidin-2-ylsulfanylpropanamide?
The IUPAC name of (2S)-N-[(2S)-2-(dimethylamino)-2-(4-methylphenyl)ethyl]-2-pyrimidin-2-ylsulfanylpropanamide (CID 94814627) is (2S)-N-[(2S)-2-(dimethylamino)-2-(4-methylphenyl)ethyl]-2-pyrimidin-2-ylsulfanylpropanamide.
What is the SMILES notation for (2S)-N-[(2S)-2-(dimethylamino)-2-(4-methylphenyl)ethyl]-2-pyrimidin-2-ylsulfanylpropanamide?
The canonical SMILES for (2S)-N-[(2S)-2-(dimethylamino)-2-(4-methylphenyl)ethyl]-2-pyrimidin-2-ylsulfanylpropanamide is Cc1ccc([C@@H](CNC(=O)[C@H](C)Sc2ncccn2)N(C)C)cc1.
What is the InChIKey of (2S)-N-[(2S)-2-(dimethylamino)-2-(4-methylphenyl)ethyl]-2-pyrimidin-2-ylsulfanylpropanamide?
The InChIKey is JTBOZSMAVGKOIC-GOEBONIOSA-N. The full InChI is InChI=1S/C18H24N4OS/c1-13-6-8-15(9-7-13)16(22(3)4)12-21-17(23)14(2)24-18-19-10-5-11-20-18/h5-11,14,16H,12H2,1-4H3,(H,21,23)/t14-,16+/m0/s1.
What are the key properties of (2S)-N-[(2S)-2-(dimethylamino)-2-(4-methylphenyl)ethyl]-2-pyrimidin-2-ylsulfanylpropanamide?
(2S)-N-[(2S)-2-(dimethylamino)-2-(4-methylphenyl)ethyl]-2-pyrimidin-2-ylsulfanylpropanamide has a molecular weight of 344.48 g/mol, XLogP of 2.68, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(2S)-2-(dimethylamino)-2-(4-methylphenyl)ethyl]-2-pyrimidin-2-ylsulfanylpropanamide is sourced from PubChem (CID 94814627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).