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

C16H14FN3OS2 — CID 2945219

IUPACN-(2-fluorophenyl)-6-methyl-2-sulfanylidene-4-thiophen-2-yl-3,4-dihydro-1H-pyrimidine-5-carboxamide
SMILESCC1=C(C(=O)Nc2ccccc2F)C(c2cccs2)NC(=S)N1
InChIInChI=1S/C16H14FN3OS2/c1-9-13(15(21)19-11-6-3-2-5-10(11)17)14(20-16(22)18-9)12-7-4-8-23-12/h2-8,14H,1H3,(H,19,21)(H2,18,20,22)
InChIKeyBCPVDQXQMHBCBB-UHFFFAOYSA-N
MW347.44 g/mol
LogP3.32
Rot. Bonds3

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

N-(2-fluorophenyl)-6-methyl-2-sulfanylidene-4-thiophen-2-yl-3,4-dihydro-1H-pyrimidine-5-carboxamide (PubChem CID 2945219) has the molecular formula C16H14FN3OS2 and a molecular weight of 347.44 g/mol. Its IUPAC name is N-(2-fluorophenyl)-6-methyl-2-sulfanylidene-4-thiophen-2-yl-3,4-dihydro-1H-pyrimidine-5-carboxamide.

Molecular Properties

Compound NameN-(2-fluorophenyl)-6-methyl-2-sulfanylidene-4-thiophen-2-yl-3,4-dihydro-1H-pyrimidine-5-carboxamide
PubChem CID2945219
Molecular FormulaC16H14FN3OS2
Molecular Weight347.44 g/mol
Exact Mass347.06
IUPAC NameN-(2-fluorophenyl)-6-methyl-2-sulfanylidene-4-thiophen-2-yl-3,4-dihydro-1H-pyrimidine-5-carboxamide
SMILESCC1=C(C(=O)Nc2ccccc2F)C(c2cccs2)NC(=S)N1
InChIInChI=1S/C16H14FN3OS2/c1-9-13(15(21)19-11-6-3-2-5-10(11)17)14(20-16(22)18-9)12-7-4-8-23-12/h2-8,14H,1H3,(H,19,21)(H2,18,20,22)
InChIKeyBCPVDQXQMHBCBB-UHFFFAOYSA-N
XLogP3.32
TPSA53.16 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.44
LogP ≤ 53.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-(2-chlorophenyl)-6-methyl-2-sulfanylidene-4-thiophen-2-yl-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 2874046
(4R)-N-(2,3-dimethylphenyl)-6-methyl-2-sulfanylidene-4-thiophen-2-yl-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 989767
(4R)-N-(2-fluorophenyl)-4-(4-fluorophenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 7164273
(4R)-N-(5-chloro-2-methylphenyl)-6-methyl-2-sulfanylidene-4-thiophen-2-yl-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 1370598
(4R)-4-(4-bromophenyl)-N-(2-fluorophenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 27600970
N-(2-fluorophenyl)-4-(4-methoxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 16957471
(4R)-6-methyl-N-(2-methylphenyl)-2-oxo-4-thiophen-2-yl-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 749494
4-(2,4-dichlorophenyl)-N-(2-fluorophenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 16896433
(4R)-4-(3-chlorophenyl)-N-(2-fluorophenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 27600976
1-(6-methyl-2-sulfanylidene-4-thiophen-2-yl-3,4-dihydro-1H-pyrimidin-5-yl)ethanone
CID 6612402
(4R)-N-(2-methoxyphenyl)-6-methyl-2-oxo-4-thiophen-2-yl-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 695871
(4R)-N-(2,3-dimethylphenyl)-4-(2-fluorophenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 989763

Frequently Asked Questions

What is the IUPAC name of N-(2-fluorophenyl)-6-methyl-2-sulfanylidene-4-thiophen-2-yl-3,4-dihydro-1H-pyrimidine-5-carboxamide?
The IUPAC name of N-(2-fluorophenyl)-6-methyl-2-sulfanylidene-4-thiophen-2-yl-3,4-dihydro-1H-pyrimidine-5-carboxamide (CID 2945219) is N-(2-fluorophenyl)-6-methyl-2-sulfanylidene-4-thiophen-2-yl-3,4-dihydro-1H-pyrimidine-5-carboxamide.
What is the SMILES notation for N-(2-fluorophenyl)-6-methyl-2-sulfanylidene-4-thiophen-2-yl-3,4-dihydro-1H-pyrimidine-5-carboxamide?
The canonical SMILES for N-(2-fluorophenyl)-6-methyl-2-sulfanylidene-4-thiophen-2-yl-3,4-dihydro-1H-pyrimidine-5-carboxamide is CC1=C(C(=O)Nc2ccccc2F)C(c2cccs2)NC(=S)N1.
What is the InChIKey of N-(2-fluorophenyl)-6-methyl-2-sulfanylidene-4-thiophen-2-yl-3,4-dihydro-1H-pyrimidine-5-carboxamide?
The InChIKey is BCPVDQXQMHBCBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14FN3OS2/c1-9-13(15(21)19-11-6-3-2-5-10(11)17)14(20-16(22)18-9)12-7-4-8-23-12/h2-8,14H,1H3,(H,19,21)(H2,18,20,22).
What are the key properties of N-(2-fluorophenyl)-6-methyl-2-sulfanylidene-4-thiophen-2-yl-3,4-dihydro-1H-pyrimidine-5-carboxamide?
N-(2-fluorophenyl)-6-methyl-2-sulfanylidene-4-thiophen-2-yl-3,4-dihydro-1H-pyrimidine-5-carboxamide has a molecular weight of 347.44 g/mol, XLogP of 3.32, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-fluorophenyl)-6-methyl-2-sulfanylidene-4-thiophen-2-yl-3,4-dihydro-1H-pyrimidine-5-carboxamide is sourced from PubChem (CID 2945219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).