(4R)-6-methyl-2-sulfanylidene-4-thiophen-3-yl-N-[2-(trifluoromethyl)phenyl]-3,4-dihydro-1H-pyrimidine-5-carboxamide

C17H14F3N3OS2 — CID 7815908

IUPAC(4R)-6-methyl-2-sulfanylidene-4-thiophen-3-yl-N-[2-(trifluoromethyl)phenyl]-3,4-dihydro-1H-pyrimidine-5-carboxamide
SMILESCC1=C(C(=O)Nc2ccccc2C(F)(F)F)[C@H](c2ccsc2)NC(=S)N1
InChIInChI=1S/C17H14F3N3OS2/c1-9-13(14(23-16(25)21-9)10-6-7-26-8-10)15(24)22-12-5-3-2-4-11(12)17(18,19)20/h2-8,14H,1H3,(H,22,24)(H2,21,23,25)/t14-/m0/s1
InChIKeyYQFJXIASXVQAJG-AWEZNQCLSA-N
MW397.45 g/mol
LogP4.20
Rot. Bonds3

About (4R)-6-methyl-2-sulfanylidene-4-thiophen-3-yl-N-[2-(trifluoromethyl)phenyl]-3,4-dihydro-1H-pyrimidine-5-carboxamide

(4R)-6-methyl-2-sulfanylidene-4-thiophen-3-yl-N-[2-(trifluoromethyl)phenyl]-3,4-dihydro-1H-pyrimidine-5-carboxamide (PubChem CID 7815908) has the molecular formula C17H14F3N3OS2 and a molecular weight of 397.45 g/mol. Its IUPAC name is (4R)-6-methyl-2-sulfanylidene-4-thiophen-3-yl-N-[2-(trifluoromethyl)phenyl]-3,4-dihydro-1H-pyrimidine-5-carboxamide.

Molecular Properties

Compound Name(4R)-6-methyl-2-sulfanylidene-4-thiophen-3-yl-N-[2-(trifluoromethyl)phenyl]-3,4-dihydro-1H-pyrimidine-5-carboxamide
PubChem CID7815908
Molecular FormulaC17H14F3N3OS2
Molecular Weight397.45 g/mol
Exact Mass397.05
IUPAC Name(4R)-6-methyl-2-sulfanylidene-4-thiophen-3-yl-N-[2-(trifluoromethyl)phenyl]-3,4-dihydro-1H-pyrimidine-5-carboxamide
SMILESCC1=C(C(=O)Nc2ccccc2C(F)(F)F)[C@H](c2ccsc2)NC(=S)N1
InChIInChI=1S/C17H14F3N3OS2/c1-9-13(14(23-16(25)21-9)10-6-7-26-8-10)15(24)22-12-5-3-2-4-11(12)17(18,19)20/h2-8,14H,1H3,(H,22,24)(H2,21,23,25)/t14-/m0/s1
InChIKeyYQFJXIASXVQAJG-AWEZNQCLSA-N
XLogP4.20
TPSA53.16 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.45
LogP ≤ 54.20
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

(4R)-6-methyl-4-(3-methylphenyl)-2-sulfanylidene-N-[2-(trifluoromethyl)phenyl]-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 8651591
(4R)-6-methyl-4-(3-methylthiophen-2-yl)-2-sulfanylidene-N-[2-(trifluoromethyl)phenyl]-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 7858380
(4R)-6-methyl-4-(2-nitrophenyl)-2-sulfanylidene-N-[2-(trifluoromethyl)phenyl]-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 41071342
(4R)-4-(4-fluorophenyl)-6-methyl-2-oxo-N-[2-(trifluoromethyl)phenyl]-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 7734081
4-(4-hydroxyphenyl)-6-methyl-N-(2-methylphenyl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 2853735
(4R)-N-(2-fluorophenyl)-4-(4-fluorophenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 7164273
(4S)-4-(4-fluorophenyl)-6-methyl-N-(2-methylphenyl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 1038174
(4R)-6-methyl-2-oxo-N,4-bis[2-(trifluoromethyl)phenyl]-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 41132844
(4R)-4-(4-bromophenyl)-N-(2-fluorophenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 27600970
N-(2-fluorophenyl)-6-methyl-2-sulfanylidene-4-thiophen-2-yl-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 2945219
4-(4-hydroxyphenyl)-6-methyl-N-phenyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 2878532
4-(4-hydroxyphenyl)-N-(2-methoxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 2879375

Frequently Asked Questions

What is the IUPAC name of (4R)-6-methyl-2-sulfanylidene-4-thiophen-3-yl-N-[2-(trifluoromethyl)phenyl]-3,4-dihydro-1H-pyrimidine-5-carboxamide?
The IUPAC name of (4R)-6-methyl-2-sulfanylidene-4-thiophen-3-yl-N-[2-(trifluoromethyl)phenyl]-3,4-dihydro-1H-pyrimidine-5-carboxamide (CID 7815908) is (4R)-6-methyl-2-sulfanylidene-4-thiophen-3-yl-N-[2-(trifluoromethyl)phenyl]-3,4-dihydro-1H-pyrimidine-5-carboxamide.
What is the SMILES notation for (4R)-6-methyl-2-sulfanylidene-4-thiophen-3-yl-N-[2-(trifluoromethyl)phenyl]-3,4-dihydro-1H-pyrimidine-5-carboxamide?
The canonical SMILES for (4R)-6-methyl-2-sulfanylidene-4-thiophen-3-yl-N-[2-(trifluoromethyl)phenyl]-3,4-dihydro-1H-pyrimidine-5-carboxamide is CC1=C(C(=O)Nc2ccccc2C(F)(F)F)[C@H](c2ccsc2)NC(=S)N1.
What is the InChIKey of (4R)-6-methyl-2-sulfanylidene-4-thiophen-3-yl-N-[2-(trifluoromethyl)phenyl]-3,4-dihydro-1H-pyrimidine-5-carboxamide?
The InChIKey is YQFJXIASXVQAJG-AWEZNQCLSA-N. The full InChI is InChI=1S/C17H14F3N3OS2/c1-9-13(14(23-16(25)21-9)10-6-7-26-8-10)15(24)22-12-5-3-2-4-11(12)17(18,19)20/h2-8,14H,1H3,(H,22,24)(H2,21,23,25)/t14-/m0/s1.
What are the key properties of (4R)-6-methyl-2-sulfanylidene-4-thiophen-3-yl-N-[2-(trifluoromethyl)phenyl]-3,4-dihydro-1H-pyrimidine-5-carboxamide?
(4R)-6-methyl-2-sulfanylidene-4-thiophen-3-yl-N-[2-(trifluoromethyl)phenyl]-3,4-dihydro-1H-pyrimidine-5-carboxamide has a molecular weight of 397.45 g/mol, XLogP of 4.20, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-6-methyl-2-sulfanylidene-4-thiophen-3-yl-N-[2-(trifluoromethyl)phenyl]-3,4-dihydro-1H-pyrimidine-5-carboxamide is sourced from PubChem (CID 7815908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).