4-(1,3-benzodioxol-4-yl)-N-(4-fluorophenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide

C19H16FN3O3S — CID 56797842

IUPAC4-(1,3-benzodioxol-4-yl)-N-(4-fluorophenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide
SMILESCC1=C(C(=O)Nc2ccc(F)cc2)C(c2cccc3c2OCO3)NC(=S)N1
InChIInChI=1S/C19H16FN3O3S/c1-10-15(18(24)22-12-7-5-11(20)6-8-12)16(23-19(27)21-10)13-3-2-4-14-17(13)26-9-25-14/h2-8,16H,9H2,1H3,(H,22,24)(H2,21,23,27)
InChIKeyXCISWWZELJJHMZ-UHFFFAOYSA-N
MW385.42 g/mol
LogP2.99
Rot. Bonds3

About 4-(1,3-benzodioxol-4-yl)-N-(4-fluorophenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide

4-(1,3-benzodioxol-4-yl)-N-(4-fluorophenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide (PubChem CID 56797842) has the molecular formula C19H16FN3O3S and a molecular weight of 385.42 g/mol. Its IUPAC name is 4-(1,3-benzodioxol-4-yl)-N-(4-fluorophenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide.

Molecular Properties

Compound Name4-(1,3-benzodioxol-4-yl)-N-(4-fluorophenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide
PubChem CID56797842
Molecular FormulaC19H16FN3O3S
Molecular Weight385.42 g/mol
Exact Mass385.09
IUPAC Name4-(1,3-benzodioxol-4-yl)-N-(4-fluorophenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide
SMILESCC1=C(C(=O)Nc2ccc(F)cc2)C(c2cccc3c2OCO3)NC(=S)N1
InChIInChI=1S/C19H16FN3O3S/c1-10-15(18(24)22-12-7-5-11(20)6-8-12)16(23-19(27)21-10)13-3-2-4-14-17(13)26-9-25-14/h2-8,16H,9H2,1H3,(H,22,24)(H2,21,23,27)
InChIKeyXCISWWZELJJHMZ-UHFFFAOYSA-N
XLogP2.99
TPSA71.62 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.42
LogP ≤ 52.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-(4-fluorophenyl)-4-(2-hydroxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 25187884
(4S)-4-(2-bromophenyl)-N-(4-fluorophenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 1291744
(4S)-4-[2-(difluoromethoxy)phenyl]-N-(4-fluorophenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 7810833
(4S)-4-(2-fluorophenyl)-6-methyl-N-(4-methylphenyl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 1111617
4-(6-chloro-1,3-benzodioxol-5-yl)-6-methyl-N-phenyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 10111683
(4R)-4-(3-fluorophenyl)-6-methyl-N-(4-methylphenyl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 26011412
(4R)-4-[4-(dimethylamino)phenyl]-N-(4-fluorophenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 7124949
(4S)-4-(1,3-benzodioxol-5-yl)-6-methyl-N-phenyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 1009548
4-(2,4-dimethoxyphenyl)-N-(4-fluorophenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 4303463
(4R)-N-(3,4-difluorophenyl)-4-(4-fluorophenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 1337399
(4R)-N-(3,4-dimethylphenyl)-4-(4-fluorophenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 1347113
N-(4-bromophenyl)-4-(2,6-difluorophenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 3943247

Frequently Asked Questions

What is the IUPAC name of 4-(1,3-benzodioxol-4-yl)-N-(4-fluorophenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide?
The IUPAC name of 4-(1,3-benzodioxol-4-yl)-N-(4-fluorophenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide (CID 56797842) is 4-(1,3-benzodioxol-4-yl)-N-(4-fluorophenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide.
What is the SMILES notation for 4-(1,3-benzodioxol-4-yl)-N-(4-fluorophenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide?
The canonical SMILES for 4-(1,3-benzodioxol-4-yl)-N-(4-fluorophenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide is CC1=C(C(=O)Nc2ccc(F)cc2)C(c2cccc3c2OCO3)NC(=S)N1.
What is the InChIKey of 4-(1,3-benzodioxol-4-yl)-N-(4-fluorophenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide?
The InChIKey is XCISWWZELJJHMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16FN3O3S/c1-10-15(18(24)22-12-7-5-11(20)6-8-12)16(23-19(27)21-10)13-3-2-4-14-17(13)26-9-25-14/h2-8,16H,9H2,1H3,(H,22,24)(H2,21,23,27).
What are the key properties of 4-(1,3-benzodioxol-4-yl)-N-(4-fluorophenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide?
4-(1,3-benzodioxol-4-yl)-N-(4-fluorophenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide has a molecular weight of 385.42 g/mol, XLogP of 2.99, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,3-benzodioxol-4-yl)-N-(4-fluorophenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide is sourced from PubChem (CID 56797842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).