6-(4-fluorophenyl)-3,4-dimethyl-N-phenyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxamide

C19H18FN3OS — CID 19256457

IUPAC6-(4-fluorophenyl)-3,4-dimethyl-N-phenyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxamide
SMILESCC1=C(C(=O)Nc2ccccc2)C(c2ccc(F)cc2)NC(=S)N1C
InChIInChI=1S/C19H18FN3OS/c1-12-16(18(24)21-15-6-4-3-5-7-15)17(22-19(25)23(12)2)13-8-10-14(20)11-9-13/h3-11,17H,1-2H3,(H,21,24)(H,22,25)
InChIKeyXLBKJTJIUJVIBJ-UHFFFAOYSA-N
MW355.44 g/mol
LogP3.60
Rot. Bonds3

About 6-(4-fluorophenyl)-3,4-dimethyl-N-phenyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxamide

6-(4-fluorophenyl)-3,4-dimethyl-N-phenyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxamide (PubChem CID 19256457) has the molecular formula C19H18FN3OS and a molecular weight of 355.44 g/mol. Its IUPAC name is 6-(4-fluorophenyl)-3,4-dimethyl-N-phenyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxamide.

Molecular Properties

Compound Name6-(4-fluorophenyl)-3,4-dimethyl-N-phenyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxamide
PubChem CID19256457
Molecular FormulaC19H18FN3OS
Molecular Weight355.44 g/mol
Exact Mass355.12
IUPAC Name6-(4-fluorophenyl)-3,4-dimethyl-N-phenyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxamide
SMILESCC1=C(C(=O)Nc2ccccc2)C(c2ccc(F)cc2)NC(=S)N1C
InChIInChI=1S/C19H18FN3OS/c1-12-16(18(24)21-15-6-4-3-5-7-15)17(22-19(25)23(12)2)13-8-10-14(20)11-9-13/h3-11,17H,1-2H3,(H,21,24)(H,22,25)
InChIKeyXLBKJTJIUJVIBJ-UHFFFAOYSA-N
XLogP3.60
TPSA44.37 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.44
LogP ≤ 53.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-(4-fluorophenyl)-6-(4-hydroxyphenyl)-4-methyl-N-phenyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxamide
CID 45355712
6-(4-fluorophenyl)-3-(4-methoxyphenyl)-4-methyl-N-phenyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxamide
CID 42994828
3,4-dimethyl-6-(4-methylphenyl)-N-phenyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carbothioamide
CID 82018044
(6R)-3,4-dimethyl-N-(2-methylphenyl)-2-sulfanylidene-6-[4-(trifluoromethyl)phenyl]-1,6-dihydropyrimidine-5-carboxamide
CID 11922933
(6R)-6-(3-fluorophenyl)-N-(2-methoxyphenyl)-3,4-dimethyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxamide
CID 8650834
(6S)-6-(3-fluorophenyl)-N-(2-methoxyphenyl)-3,4-dimethyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxamide
CID 8650830
6-(4-chlorophenyl)-3,4-dimethyl-N-(3-nitrophenyl)-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxamide
CID 18278466
ethyl 3,4-dimethyl-6-[4-[(2-methylbenzoyl)amino]phenyl]-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
CID 4647015
N,N,3,4-tetramethyl-6-phenyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxamide
CID 18079465
methyl 3,4-dimethyl-6-[3-(phenylcarbamoylamino)phenyl]-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
CID 42763396
(6S)-N-(4-fluorophenyl)-4-methyl-6-(3-nitrophenyl)-3-phenyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxamide
CID 41039508
[6-(4-bromophenyl)-3,4-dimethyl-2-sulfanylidene-1,6-dihydropyrimidin-5-yl]-phenylmethanone
CID 110528787

Frequently Asked Questions

What is the IUPAC name of 6-(4-fluorophenyl)-3,4-dimethyl-N-phenyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxamide?
The IUPAC name of 6-(4-fluorophenyl)-3,4-dimethyl-N-phenyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxamide (CID 19256457) is 6-(4-fluorophenyl)-3,4-dimethyl-N-phenyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxamide.
What is the SMILES notation for 6-(4-fluorophenyl)-3,4-dimethyl-N-phenyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxamide?
The canonical SMILES for 6-(4-fluorophenyl)-3,4-dimethyl-N-phenyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxamide is CC1=C(C(=O)Nc2ccccc2)C(c2ccc(F)cc2)NC(=S)N1C.
What is the InChIKey of 6-(4-fluorophenyl)-3,4-dimethyl-N-phenyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxamide?
The InChIKey is XLBKJTJIUJVIBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18FN3OS/c1-12-16(18(24)21-15-6-4-3-5-7-15)17(22-19(25)23(12)2)13-8-10-14(20)11-9-13/h3-11,17H,1-2H3,(H,21,24)(H,22,25).
What are the key properties of 6-(4-fluorophenyl)-3,4-dimethyl-N-phenyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxamide?
6-(4-fluorophenyl)-3,4-dimethyl-N-phenyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxamide has a molecular weight of 355.44 g/mol, XLogP of 3.60, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-fluorophenyl)-3,4-dimethyl-N-phenyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxamide is sourced from PubChem (CID 19256457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).