N-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-4-fluorobenzamide

C14H14FN3OS — CID 664776

IUPACN-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-4-fluorobenzamide
SMILESCc1cc(C)nc(SCNC(=O)c2ccc(F)cc2)n1
InChIInChI=1S/C14H14FN3OS/c1-9-7-10(2)18-14(17-9)20-8-16-13(19)11-3-5-12(15)6-4-11/h3-7H,8H2,1-2H3,(H,16,19)
InChIKeySRCYLMQPESLCTJ-UHFFFAOYSA-N
MW291.35 g/mol
LogP2.71
Rot. Bonds4

About N-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-4-fluorobenzamide

N-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-4-fluorobenzamide (PubChem CID 664776) has the molecular formula C14H14FN3OS and a molecular weight of 291.35 g/mol. Its IUPAC name is N-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-4-fluorobenzamide.

Molecular Properties

Compound NameN-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-4-fluorobenzamide
PubChem CID664776
Molecular FormulaC14H14FN3OS
Molecular Weight291.35 g/mol
Exact Mass291.08
IUPAC NameN-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-4-fluorobenzamide
SMILESCc1cc(C)nc(SCNC(=O)c2ccc(F)cc2)n1
InChIInChI=1S/C14H14FN3OS/c1-9-7-10(2)18-14(17-9)20-8-16-13(19)11-3-5-12(15)6-4-11/h3-7H,8H2,1-2H3,(H,16,19)
InChIKeySRCYLMQPESLCTJ-UHFFFAOYSA-N
XLogP2.71
TPSA54.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.35
LogP ≤ 52.71
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-chloro-N-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]benzamide
CID 914061
N-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]benzamide
CID 741406
N-[4-(4,6-dimethylpyrimidin-2-yl)sulfanylphenyl]-4-fluorobenzamide
CID 24591939
4-[(4,6-dimethylpyrimidin-2-yl)amino]-N-[(4-fluorophenyl)methyl]benzamide
CID 108807948
N-[2-[[4-(ethylamino)-6-methylpyrimidin-2-yl]amino]ethyl]-4-fluorobenzamide
CID 56699080
3-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-4-fluorobenzohydrazide
CID 107459124
N-[2-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-1-ethylbenzimidazol-5-yl]-4-fluorobenzamide
CID 42536661
4-(4-amino-6-methylpyrimidin-2-yl)sulfanyl-1-(4-fluorophenyl)butan-1-one
CID 40663094
4-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-N'-[4-(trifluoromethyl)benzoyl]benzohydrazide
CID 16546762
N'-[4-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]benzoyl]-4-(methylsulfanylmethyl)benzohydrazide
CID 24535754
4-fluoro-N-[2,2,2-trichloro-1-(6-methyl-2-propylsulfanylpyrimidin-4-yl)oxyethyl]benzamide
CID 3404157
4-chloro-N'-[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]benzohydrazide
CID 40544516

Frequently Asked Questions

What is the IUPAC name of N-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-4-fluorobenzamide?
The IUPAC name of N-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-4-fluorobenzamide (CID 664776) is N-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-4-fluorobenzamide.
What is the SMILES notation for N-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-4-fluorobenzamide?
The canonical SMILES for N-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-4-fluorobenzamide is Cc1cc(C)nc(SCNC(=O)c2ccc(F)cc2)n1.
What is the InChIKey of N-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-4-fluorobenzamide?
The InChIKey is SRCYLMQPESLCTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14FN3OS/c1-9-7-10(2)18-14(17-9)20-8-16-13(19)11-3-5-12(15)6-4-11/h3-7H,8H2,1-2H3,(H,16,19).
What are the key properties of N-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-4-fluorobenzamide?
N-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-4-fluorobenzamide has a molecular weight of 291.35 g/mol, XLogP of 2.71, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-4-fluorobenzamide is sourced from PubChem (CID 664776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).