N-[(4,6-dimethylpyrimidin-2-yl)carbamothioyl]-2,6-dimethoxybenzamide

C16H18N4O3S — CID 17099481

IUPACN-[(4,6-dimethylpyrimidin-2-yl)carbamothioyl]-2,6-dimethoxybenzamide
SMILESCOc1cccc(OC)c1C(=O)NC(=S)Nc1nc(C)cc(C)n1
InChIInChI=1S/C16H18N4O3S/c1-9-8-10(2)18-15(17-9)20-16(24)19-14(21)13-11(22-3)6-5-7-12(13)23-4/h5-8H,1-4H3,(H2,17,18,19,20,21,24)
InChIKeyMLFPMLVVWZVIAB-UHFFFAOYSA-N
MW346.41 g/mol
LogP2.24
Rot. Bonds4

About N-[(4,6-dimethylpyrimidin-2-yl)carbamothioyl]-2,6-dimethoxybenzamide

N-[(4,6-dimethylpyrimidin-2-yl)carbamothioyl]-2,6-dimethoxybenzamide (PubChem CID 17099481) has the molecular formula C16H18N4O3S and a molecular weight of 346.41 g/mol. Its IUPAC name is N-[(4,6-dimethylpyrimidin-2-yl)carbamothioyl]-2,6-dimethoxybenzamide.

Molecular Properties

Compound NameN-[(4,6-dimethylpyrimidin-2-yl)carbamothioyl]-2,6-dimethoxybenzamide
PubChem CID17099481
Molecular FormulaC16H18N4O3S
Molecular Weight346.41 g/mol
Exact Mass346.11
IUPAC NameN-[(4,6-dimethylpyrimidin-2-yl)carbamothioyl]-2,6-dimethoxybenzamide
SMILESCOc1cccc(OC)c1C(=O)NC(=S)Nc1nc(C)cc(C)n1
InChIInChI=1S/C16H18N4O3S/c1-9-8-10(2)18-15(17-9)20-16(24)19-14(21)13-11(22-3)6-5-7-12(13)23-4/h5-8H,1-4H3,(H2,17,18,19,20,21,24)
InChIKeyMLFPMLVVWZVIAB-UHFFFAOYSA-N
XLogP2.24
TPSA85.37 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.41
LogP ≤ 52.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2,6-dimethoxy-N-[(3-methoxyphenyl)carbamothioyl]benzamide
CID 954556
N-[(4-iodo-3,5-dimethylphenyl)carbamothioyl]-2,6-dimethoxybenzamide
CID 17335731
N-[(2-hydroxy-4-methylphenyl)carbamothioyl]-2,6-dimethoxybenzamide
CID 954654
N-[(3-benzamidophenyl)carbamothioyl]-2,6-dimethoxybenzamide
CID 22780287
N-[(5-iodo-3-methyl-2-pyridinyl)carbamothioyl]-2,6-dimethoxybenzamide
CID 21216550
N-[(2-hydroxyphenyl)carbamothioyl]-2,6-dimethoxybenzamide
CID 954653
N-[[4-(acetylcarbamothioylamino)phenyl]carbamothioyl]-2,6-dimethoxybenzamide
CID 22779683
N-[(4-iodo-2,5-dimethylphenyl)carbamothioyl]-2,6-dimethoxybenzamide
CID 23096587
N-ethanethioyl-2,6-dimethoxybenzamide
CID 849614
N-[(4,6-dimethyl-1,3-benzothiazol-2-yl)carbamothioyl]-2,6-dimethoxybenzamide
CID 19631072
N-(4,6-dimethylpyrimidin-2-yl)-3-methoxynaphthalene-2-carboxamide
CID 802722
3-bromo-N-(4,6-dimethylpyrimidin-2-yl)-4-methoxybenzamide
CID 802329

Frequently Asked Questions

What is the IUPAC name of N-[(4,6-dimethylpyrimidin-2-yl)carbamothioyl]-2,6-dimethoxybenzamide?
The IUPAC name of N-[(4,6-dimethylpyrimidin-2-yl)carbamothioyl]-2,6-dimethoxybenzamide (CID 17099481) is N-[(4,6-dimethylpyrimidin-2-yl)carbamothioyl]-2,6-dimethoxybenzamide.
What is the SMILES notation for N-[(4,6-dimethylpyrimidin-2-yl)carbamothioyl]-2,6-dimethoxybenzamide?
The canonical SMILES for N-[(4,6-dimethylpyrimidin-2-yl)carbamothioyl]-2,6-dimethoxybenzamide is COc1cccc(OC)c1C(=O)NC(=S)Nc1nc(C)cc(C)n1.
What is the InChIKey of N-[(4,6-dimethylpyrimidin-2-yl)carbamothioyl]-2,6-dimethoxybenzamide?
The InChIKey is MLFPMLVVWZVIAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N4O3S/c1-9-8-10(2)18-15(17-9)20-16(24)19-14(21)13-11(22-3)6-5-7-12(13)23-4/h5-8H,1-4H3,(H2,17,18,19,20,21,24).
What are the key properties of N-[(4,6-dimethylpyrimidin-2-yl)carbamothioyl]-2,6-dimethoxybenzamide?
N-[(4,6-dimethylpyrimidin-2-yl)carbamothioyl]-2,6-dimethoxybenzamide has a molecular weight of 346.41 g/mol, XLogP of 2.24, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4,6-dimethylpyrimidin-2-yl)carbamothioyl]-2,6-dimethoxybenzamide is sourced from PubChem (CID 17099481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).