N-[(6-methyl-2-propan-2-ylpyrimidin-4-yl)sulfanylmethyl]benzamide

C16H19N3OS — CID 2392581

IUPACN-[(6-methyl-2-propan-2-ylpyrimidin-4-yl)sulfanylmethyl]benzamide
SMILESCc1cc(SCNC(=O)c2ccccc2)nc(C(C)C)n1
InChIInChI=1S/C16H19N3OS/c1-11(2)15-18-12(3)9-14(19-15)21-10-17-16(20)13-7-5-4-6-8-13/h4-9,11H,10H2,1-3H3,(H,17,20)
InChIKeyBXKVSJQXIZTPAM-UHFFFAOYSA-N
MW301.41 g/mol
LogP3.39
Rot. Bonds5

About N-[(6-methyl-2-propan-2-ylpyrimidin-4-yl)sulfanylmethyl]benzamide

N-[(6-methyl-2-propan-2-ylpyrimidin-4-yl)sulfanylmethyl]benzamide (PubChem CID 2392581) has the molecular formula C16H19N3OS and a molecular weight of 301.41 g/mol. Its IUPAC name is N-[(6-methyl-2-propan-2-ylpyrimidin-4-yl)sulfanylmethyl]benzamide.

Molecular Properties

Compound NameN-[(6-methyl-2-propan-2-ylpyrimidin-4-yl)sulfanylmethyl]benzamide
PubChem CID2392581
Molecular FormulaC16H19N3OS
Molecular Weight301.41 g/mol
Exact Mass301.12
IUPAC NameN-[(6-methyl-2-propan-2-ylpyrimidin-4-yl)sulfanylmethyl]benzamide
SMILESCc1cc(SCNC(=O)c2ccccc2)nc(C(C)C)n1
InChIInChI=1S/C16H19N3OS/c1-11(2)15-18-12(3)9-14(19-15)21-10-17-16(20)13-7-5-4-6-8-13/h4-9,11H,10H2,1-3H3,(H,17,20)
InChIKeyBXKVSJQXIZTPAM-UHFFFAOYSA-N
XLogP3.39
TPSA54.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.41
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

4-Amino-18,20-Dimethyl-7-Thia-3,5,11,15-Tetraazatricyclo[15.3.1.1(2,6)]docosa-1(20),2,4,6(22),17(21),18-Hexaene-10,16-Dione
CID 49784851
4-Amino-20,22-dimethyl-7-thia-3,5,11,17-tetrazatricyclo[17.3.1.12,6]tetracosa-1(23),2(24),3,5,19,21-hexaene-10,18-dione
CID 24905347
4-Amino-18,20-dimethyl-7-thia-3,5,12,15-tetrazatricyclo[15.3.1.12,6]docosa-1(21),2(22),3,5,17,19-hexaene-11,16-dione
CID 25176817
4-Amino-19,21-dimethyl-7-thia-3,5,11,16-tetrazatricyclo[16.3.1.12,6]tricosa-1(22),2(23),3,5,18,20-hexaene-10,17-dione
CID 25176819
4-Amino-18,20-dimethyl-7-thia-3,5,10,15-tetrazatricyclo[15.3.1.12,6]docosa-1(21),2(22),3,5,17,19-hexaene-11,16-dione
CID 25177087
2-[(4,6-Dimethylpyrimidin-2-yl)amino]-1,3-benzothiazin-4-one
CID 701680
2-[6-Methyl-2-(2-oxo-2-phenyl-ethylsulfanyl)-pyrimidin-4-ylsulfanyl]-acetamide
CID 652313
2-(4-Methyl-6-piperidin-1-yl-pyrimidin-2-ylsulfanyl)-1-phenyl-ethanone
CID 653296
N-[[(6-methyl-4-pyrimidinyl)thio]methyl]benzamide
CID 871711
4-chloro-N-[[(4,6-dimethyl-2-pyrimidinyl)thio]methyl]benzamide
CID 914061
2-[4-Methyl-6-(4-methylpiperidyl)pyrimidin-2-ylthio]-1-phenylethan-1-one
CID 3167314
N-[2,2,2-trichloro-1-(6-methyl-2-propan-2-ylpyrimidin-4-yl)sulfanylethyl]benzamide
CID 4096605

Frequently Asked Questions

What is the IUPAC name of N-[(6-methyl-2-propan-2-ylpyrimidin-4-yl)sulfanylmethyl]benzamide?
The IUPAC name of N-[(6-methyl-2-propan-2-ylpyrimidin-4-yl)sulfanylmethyl]benzamide (CID 2392581) is N-[(6-methyl-2-propan-2-ylpyrimidin-4-yl)sulfanylmethyl]benzamide.
What is the SMILES notation for N-[(6-methyl-2-propan-2-ylpyrimidin-4-yl)sulfanylmethyl]benzamide?
The canonical SMILES for N-[(6-methyl-2-propan-2-ylpyrimidin-4-yl)sulfanylmethyl]benzamide is Cc1cc(SCNC(=O)c2ccccc2)nc(C(C)C)n1.
What is the InChIKey of N-[(6-methyl-2-propan-2-ylpyrimidin-4-yl)sulfanylmethyl]benzamide?
The InChIKey is BXKVSJQXIZTPAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N3OS/c1-11(2)15-18-12(3)9-14(19-15)21-10-17-16(20)13-7-5-4-6-8-13/h4-9,11H,10H2,1-3H3,(H,17,20).
What are the key properties of N-[(6-methyl-2-propan-2-ylpyrimidin-4-yl)sulfanylmethyl]benzamide?
N-[(6-methyl-2-propan-2-ylpyrimidin-4-yl)sulfanylmethyl]benzamide has a molecular weight of 301.41 g/mol, XLogP of 3.39, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(6-methyl-2-propan-2-ylpyrimidin-4-yl)sulfanylmethyl]benzamide is sourced from PubChem (CID 2392581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).