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

C19H15FN4OS2 — CID 118732871

IUPACN-(1,3-benzothiazol-2-yl)-4-(4-fluorophenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide
SMILESCC1=C(C(=O)Nc2nc3ccccc3s2)C(c2ccc(F)cc2)NC(=S)N1
InChIInChI=1S/C19H15FN4OS2/c1-10-15(16(23-18(26)21-10)11-6-8-12(20)9-7-11)17(25)24-19-22-13-4-2-3-5-14(13)27-19/h2-9,16H,1H3,(H2,21,23,26)(H,22,24,25)
InChIKeyNAWYQMBBHXHJRH-UHFFFAOYSA-N
MW398.49 g/mol
LogP3.87
Rot. Bonds3

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

N-(1,3-benzothiazol-2-yl)-4-(4-fluorophenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide (PubChem CID 118732871) has the molecular formula C19H15FN4OS2 and a molecular weight of 398.49 g/mol. Its IUPAC name is N-(1,3-benzothiazol-2-yl)-4-(4-fluorophenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide.

Molecular Properties

Compound NameN-(1,3-benzothiazol-2-yl)-4-(4-fluorophenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide
PubChem CID118732871
Molecular FormulaC19H15FN4OS2
Molecular Weight398.49 g/mol
Exact Mass398.07
IUPAC NameN-(1,3-benzothiazol-2-yl)-4-(4-fluorophenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide
SMILESCC1=C(C(=O)Nc2nc3ccccc3s2)C(c2ccc(F)cc2)NC(=S)N1
InChIInChI=1S/C19H15FN4OS2/c1-10-15(16(23-18(26)21-10)11-6-8-12(20)9-7-11)17(25)24-19-22-13-4-2-3-5-14(13)27-19/h2-9,16H,1H3,(H2,21,23,26)(H,22,24,25)
InChIKeyNAWYQMBBHXHJRH-UHFFFAOYSA-N
XLogP3.87
TPSA66.05 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.49
LogP ≤ 53.87
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-(1,3-benzothiazol-2-yl)-6-methyl-4-(4-phenylmethoxyphenyl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 118733020
(4R)-N-(2-fluorophenyl)-4-(4-fluorophenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 7164273
4-(4-hydroxyphenyl)-6-methyl-N-phenyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 2878532
(4R)-4-[4-(dimethylamino)phenyl]-N-(4-fluorophenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 7124949
(4R)-N-(3,4-difluorophenyl)-4-(4-fluorophenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 1337399
4-(4-hydroxyphenyl)-6-methyl-N-(2-methylphenyl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 2853735
4-(4-hydroxyphenyl)-N-(2-methoxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 2879375
(4S)-N-(3,4-difluorophenyl)-6-methyl-4-phenyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 7798466
N-(4-fluorophenyl)-4-(2-hydroxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 25187884
6-methyl-4-phenyl-N-pyridin-2-yl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 3295721
(4S)-N-(1,3-benzothiazol-2-yl)-4-(4-chlorophenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxamide
CID 1230530
3-N,5-N-bis(1,3-benzothiazol-2-yl)-2,6-dimethyl-4-(2-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxamide
CID 72698148

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzothiazol-2-yl)-4-(4-fluorophenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide?
The IUPAC name of N-(1,3-benzothiazol-2-yl)-4-(4-fluorophenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide (CID 118732871) is N-(1,3-benzothiazol-2-yl)-4-(4-fluorophenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide.
What is the SMILES notation for N-(1,3-benzothiazol-2-yl)-4-(4-fluorophenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide?
The canonical SMILES for N-(1,3-benzothiazol-2-yl)-4-(4-fluorophenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide is CC1=C(C(=O)Nc2nc3ccccc3s2)C(c2ccc(F)cc2)NC(=S)N1.
What is the InChIKey of N-(1,3-benzothiazol-2-yl)-4-(4-fluorophenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide?
The InChIKey is NAWYQMBBHXHJRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15FN4OS2/c1-10-15(16(23-18(26)21-10)11-6-8-12(20)9-7-11)17(25)24-19-22-13-4-2-3-5-14(13)27-19/h2-9,16H,1H3,(H2,21,23,26)(H,22,24,25).
What are the key properties of N-(1,3-benzothiazol-2-yl)-4-(4-fluorophenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide?
N-(1,3-benzothiazol-2-yl)-4-(4-fluorophenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide has a molecular weight of 398.49 g/mol, XLogP of 3.87, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzothiazol-2-yl)-4-(4-fluorophenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide is sourced from PubChem (CID 118732871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).