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

C16H13F2N3OS2 — CID 2909148

IUPACN-(3,4-difluorophenyl)-6-methyl-2-sulfanylidene-4-thiophen-2-yl-3,4-dihydro-1H-pyrimidine-5-carboxamide
SMILESCC1=C(C(=O)Nc2ccc(F)c(F)c2)C(c2cccs2)NC(=S)N1
InChIInChI=1S/C16H13F2N3OS2/c1-8-13(14(21-16(23)19-8)12-3-2-6-24-12)15(22)20-9-4-5-10(17)11(18)7-9/h2-7,14H,1H3,(H,20,22)(H2,19,21,23)
InChIKeyMVQCFTNGQZWSCJ-UHFFFAOYSA-N
MW365.43 g/mol
LogP3.46
Rot. Bonds3

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

N-(3,4-difluorophenyl)-6-methyl-2-sulfanylidene-4-thiophen-2-yl-3,4-dihydro-1H-pyrimidine-5-carboxamide (PubChem CID 2909148) has the molecular formula C16H13F2N3OS2 and a molecular weight of 365.43 g/mol. Its IUPAC name is N-(3,4-difluorophenyl)-6-methyl-2-sulfanylidene-4-thiophen-2-yl-3,4-dihydro-1H-pyrimidine-5-carboxamide.

Molecular Properties

Compound NameN-(3,4-difluorophenyl)-6-methyl-2-sulfanylidene-4-thiophen-2-yl-3,4-dihydro-1H-pyrimidine-5-carboxamide
PubChem CID2909148
Molecular FormulaC16H13F2N3OS2
Molecular Weight365.43 g/mol
Exact Mass365.05
IUPAC NameN-(3,4-difluorophenyl)-6-methyl-2-sulfanylidene-4-thiophen-2-yl-3,4-dihydro-1H-pyrimidine-5-carboxamide
SMILESCC1=C(C(=O)Nc2ccc(F)c(F)c2)C(c2cccs2)NC(=S)N1
InChIInChI=1S/C16H13F2N3OS2/c1-8-13(14(21-16(23)19-8)12-3-2-6-24-12)15(22)20-9-4-5-10(17)11(18)7-9/h2-7,14H,1H3,(H,20,22)(H2,19,21,23)
InChIKeyMVQCFTNGQZWSCJ-UHFFFAOYSA-N
XLogP3.46
TPSA53.16 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.43
LogP ≤ 53.46
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

6-methyl-2-oxo-N-phenyl-4-(2-thienyl)-1,2,3,4-tetrahydro-5-pyrimidinecarboxamide
CID 2837423
6-methyl-N-(2-methylphenyl)-4-(2-thienyl)-2-thioxo-1,2,3,4-tetrahydro-5-pyrimidinecarboxamide
CID 2853792
N-(2,5-dimethylphenyl)-6-methyl-2-sulfanylidene-4-thiophen-2-yl-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 2929903
6-methyl-4-(5-methylthiophen-2-yl)-2-sulfanylidene-N-[2-(trifluoromethyl)phenyl]-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 4017356
N-(2,4-dimethylphenyl)-6-methyl-2-sulfanylidene-4-thiophen-2-yl-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 2910197
N-(2,3-dimethylphenyl)-6-methyl-2-sulfanylidene-4-thiophen-2-yl-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 3800653
6-methyl-N-(4-methylphenyl)-4-(2-thienyl)-2-thioxo-1,2,3,4-tetrahydro-5-pyrimidinecarboxamide
CID 2850823
N-(2-fluorophenyl)-6-methyl-4-(2-thienyl)-2-thioxo-1,2,3,4-tetrahydro-5-pyrimidinecarboxamide
CID 2945219
N-benzyl-6-methyl-4-(2-thienyl)-2-thioxo-1,2,3,4-tetrahydro-5-pyrimidinecarboxamide
CID 2947783
6-methyl-4-(3-methylthiophen-2-yl)-2-sulfanylidene-N-[2-(trifluoromethyl)phenyl]-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 3879597
N-(4-chlorophenyl)-6-methyl-2-oxo-4-(thiophen-2-yl)-1,2,3,4-tetrahydropyrimidine-5-carboxamide
CID 2860454
(2S,3S)-N-[(2S)-1-amino-1-oxo-3-thiophen-2-ylpropan-2-yl]-3-[(2,4-difluorophenyl)carbamoylamino]-1-(3-methylbut-2-enoyl)pyrrolidine-2-carboxamide
CID 11865832

Frequently Asked Questions

What is the IUPAC name of N-(3,4-difluorophenyl)-6-methyl-2-sulfanylidene-4-thiophen-2-yl-3,4-dihydro-1H-pyrimidine-5-carboxamide?
The IUPAC name of N-(3,4-difluorophenyl)-6-methyl-2-sulfanylidene-4-thiophen-2-yl-3,4-dihydro-1H-pyrimidine-5-carboxamide (CID 2909148) is N-(3,4-difluorophenyl)-6-methyl-2-sulfanylidene-4-thiophen-2-yl-3,4-dihydro-1H-pyrimidine-5-carboxamide.
What is the SMILES notation for N-(3,4-difluorophenyl)-6-methyl-2-sulfanylidene-4-thiophen-2-yl-3,4-dihydro-1H-pyrimidine-5-carboxamide?
The canonical SMILES for N-(3,4-difluorophenyl)-6-methyl-2-sulfanylidene-4-thiophen-2-yl-3,4-dihydro-1H-pyrimidine-5-carboxamide is CC1=C(C(=O)Nc2ccc(F)c(F)c2)C(c2cccs2)NC(=S)N1.
What is the InChIKey of N-(3,4-difluorophenyl)-6-methyl-2-sulfanylidene-4-thiophen-2-yl-3,4-dihydro-1H-pyrimidine-5-carboxamide?
The InChIKey is MVQCFTNGQZWSCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13F2N3OS2/c1-8-13(14(21-16(23)19-8)12-3-2-6-24-12)15(22)20-9-4-5-10(17)11(18)7-9/h2-7,14H,1H3,(H,20,22)(H2,19,21,23).
What are the key properties of N-(3,4-difluorophenyl)-6-methyl-2-sulfanylidene-4-thiophen-2-yl-3,4-dihydro-1H-pyrimidine-5-carboxamide?
N-(3,4-difluorophenyl)-6-methyl-2-sulfanylidene-4-thiophen-2-yl-3,4-dihydro-1H-pyrimidine-5-carboxamide has a molecular weight of 365.43 g/mol, XLogP of 3.46, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,4-difluorophenyl)-6-methyl-2-sulfanylidene-4-thiophen-2-yl-3,4-dihydro-1H-pyrimidine-5-carboxamide is sourced from PubChem (CID 2909148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).