1-(2-methyl-4-pyrimidin-2-ylsulfanylphenyl)-3-prop-2-enylurea

C15H16N4OS — CID 60620266

IUPAC1-(2-methyl-4-pyrimidin-2-ylsulfanylphenyl)-3-prop-2-enylurea
SMILESC=CCNC(=O)Nc1ccc(Sc2ncccn2)cc1C
InChIInChI=1S/C15H16N4OS/c1-3-7-16-14(20)19-13-6-5-12(10-11(13)2)21-15-17-8-4-9-18-15/h3-6,8-10H,1,7H2,2H3,(H2,16,19,20)
InChIKeyNMDBUBMAQHERLM-UHFFFAOYSA-N
MW300.39 g/mol
LogP3.24
Rot. Bonds5

About 1-(2-methyl-4-pyrimidin-2-ylsulfanylphenyl)-3-prop-2-enylurea

1-(2-methyl-4-pyrimidin-2-ylsulfanylphenyl)-3-prop-2-enylurea (PubChem CID 60620266) has the molecular formula C15H16N4OS and a molecular weight of 300.39 g/mol. Its IUPAC name is 1-(2-methyl-4-pyrimidin-2-ylsulfanylphenyl)-3-prop-2-enylurea.

Molecular Properties

Compound Name1-(2-methyl-4-pyrimidin-2-ylsulfanylphenyl)-3-prop-2-enylurea
PubChem CID60620266
Molecular FormulaC15H16N4OS
Molecular Weight300.39 g/mol
Exact Mass300.10
IUPAC Name1-(2-methyl-4-pyrimidin-2-ylsulfanylphenyl)-3-prop-2-enylurea
SMILESC=CCNC(=O)Nc1ccc(Sc2ncccn2)cc1C
InChIInChI=1S/C15H16N4OS/c1-3-7-16-14(20)19-13-6-5-12(10-11(13)2)21-15-17-8-4-9-18-15/h3-6,8-10H,1,7H2,2H3,(H2,16,19,20)
InChIKeyNMDBUBMAQHERLM-UHFFFAOYSA-N
XLogP3.24
TPSA66.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.39
LogP ≤ 53.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

1-(2-methyl-4-pyrimidin-2-ylsulfanylphenyl)-3-(thiophen-2-ylmethyl)urea
CID 60620217
1-[[2-(ethoxymethyl)phenyl]methyl]-3-(2-methyl-4-pyrimidin-2-ylsulfanylphenyl)urea
CID 56554681
1-[3-(3,5-dimethylpyrazol-1-yl)-2-methylpropyl]-3-(2-methyl-4-pyrimidin-2-ylsulfanylphenyl)urea
CID 56554801
1-[2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]-3-(2-methyl-4-pyrimidin-2-ylsulfanylphenyl)urea
CID 56554771
1-[2-(2-methylcyclohexyl)oxyethyl]-3-(2-methyl-4-pyrimidin-2-ylsulfanylphenyl)urea
CID 56554864
4-amino-3-methoxy-N-(2-methyl-4-pyrimidin-2-ylsulfanylphenyl)butanamide
CID 120591213
1-[1-(4-chlorophenyl)ethyl]-3-(2-methyl-4-pyrimidin-2-ylsulfanylphenyl)urea
CID 56554553
1-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-(2-methyl-4-pyrimidin-2-ylsulfanylphenyl)urea
CID 56554744
(1S)-2,2-dichloro-1-methyl-N-(2-methyl-4-pyrimidin-2-ylsulfanylphenyl)cyclopropane-1-carboxamide
CID 52532467
1-[(1S)-1-(3-bromophenyl)ethyl]-3-(2-methyl-4-pyrimidin-2-ylsulfanylphenyl)urea
CID 52528425
1-(2,2-dimethyl-1-thiophen-2-ylpropyl)-3-(2-methyl-4-pyrimidin-2-ylsulfanylphenyl)urea
CID 56554386
1-[1-(2,4-difluorophenyl)ethyl]-3-(2-methyl-4-pyrimidin-2-ylsulfanylphenyl)urea
CID 56554743

Frequently Asked Questions

What is the IUPAC name of 1-(2-methyl-4-pyrimidin-2-ylsulfanylphenyl)-3-prop-2-enylurea?
The IUPAC name of 1-(2-methyl-4-pyrimidin-2-ylsulfanylphenyl)-3-prop-2-enylurea (CID 60620266) is 1-(2-methyl-4-pyrimidin-2-ylsulfanylphenyl)-3-prop-2-enylurea.
What is the SMILES notation for 1-(2-methyl-4-pyrimidin-2-ylsulfanylphenyl)-3-prop-2-enylurea?
The canonical SMILES for 1-(2-methyl-4-pyrimidin-2-ylsulfanylphenyl)-3-prop-2-enylurea is C=CCNC(=O)Nc1ccc(Sc2ncccn2)cc1C.
What is the InChIKey of 1-(2-methyl-4-pyrimidin-2-ylsulfanylphenyl)-3-prop-2-enylurea?
The InChIKey is NMDBUBMAQHERLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N4OS/c1-3-7-16-14(20)19-13-6-5-12(10-11(13)2)21-15-17-8-4-9-18-15/h3-6,8-10H,1,7H2,2H3,(H2,16,19,20).
What are the key properties of 1-(2-methyl-4-pyrimidin-2-ylsulfanylphenyl)-3-prop-2-enylurea?
1-(2-methyl-4-pyrimidin-2-ylsulfanylphenyl)-3-prop-2-enylurea has a molecular weight of 300.39 g/mol, XLogP of 3.24, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methyl-4-pyrimidin-2-ylsulfanylphenyl)-3-prop-2-enylurea is sourced from PubChem (CID 60620266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).