(4S)-N,N-diethyl-6-methyl-4-(2-nitrophenyl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide

C16H20N4O3S — CID 8000234

IUPAC(4S)-N,N-diethyl-6-methyl-4-(2-nitrophenyl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide
SMILESCCN(CC)C(=O)C1=C(C)NC(=S)N[C@H]1c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C16H20N4O3S/c1-4-19(5-2)15(21)13-10(3)17-16(24)18-14(13)11-8-6-7-9-12(11)20(22)23/h6-9,14H,4-5H2,1-3H3,(H2,17,18,24)/t14-/m0/s1
InChIKeyZHIVSKPXAWCFBP-AWEZNQCLSA-N
MW348.43 g/mol
LogP2.26
Rot. Bonds5

About (4S)-N,N-diethyl-6-methyl-4-(2-nitrophenyl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide

(4S)-N,N-diethyl-6-methyl-4-(2-nitrophenyl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide (PubChem CID 8000234) has the molecular formula C16H20N4O3S and a molecular weight of 348.43 g/mol. Its IUPAC name is (4S)-N,N-diethyl-6-methyl-4-(2-nitrophenyl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide.

Molecular Properties

Compound Name(4S)-N,N-diethyl-6-methyl-4-(2-nitrophenyl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide
PubChem CID8000234
Molecular FormulaC16H20N4O3S
Molecular Weight348.43 g/mol
Exact Mass348.13
IUPAC Name(4S)-N,N-diethyl-6-methyl-4-(2-nitrophenyl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide
SMILESCCN(CC)C(=O)C1=C(C)NC(=S)N[C@H]1c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C16H20N4O3S/c1-4-19(5-2)15(21)13-10(3)17-16(24)18-14(13)11-8-6-7-9-12(11)20(22)23/h6-9,14H,4-5H2,1-3H3,(H2,17,18,24)/t14-/m0/s1
InChIKeyZHIVSKPXAWCFBP-AWEZNQCLSA-N
XLogP2.26
TPSA87.51 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.43
LogP ≤ 52.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

(4R)-N,N-diethyl-6-methyl-4-(4-nitrophenyl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 8652120
2-methoxyethyl 6-methyl-4-(2-nitrophenyl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 21235412
4-(2,3-dimethoxyphenyl)-N,N-diethyl-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 16583062
(4R)-6-methyl-4-(2-nitrophenyl)-2-sulfanylidene-N-[2-(trifluoromethyl)phenyl]-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 41071342
N,N-diethyl-6-methyl-4-(5-methylthiophen-2-yl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 3548254
N,N-diethyl-6-methyl-4-(4-propan-2-ylphenyl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 42992048
N,N-diethyl-4-(4-methoxy-2,5-dimethylphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 2937774
(4R)-4-(4-bromothiophen-2-yl)-N,N-diethyl-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 8871941
[4-(4,5-dimethoxy-2-nitrophenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-5-yl]-phenylmethanone
CID 110529316
N,N,6-trimethyl-2-sulfanylidene-4-[2-(trifluoromethyl)phenyl]-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 3988907
[3-ethyl-4-methyl-6-(2-nitrophenyl)-2-sulfanylidene-1,6-dihydropyrimidin-5-yl]-phenylmethanone
CID 110528262
propan-2-yl (4S)-6-methyl-4-(2-nitrophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 931263

Frequently Asked Questions

What is the IUPAC name of (4S)-N,N-diethyl-6-methyl-4-(2-nitrophenyl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide?
The IUPAC name of (4S)-N,N-diethyl-6-methyl-4-(2-nitrophenyl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide (CID 8000234) is (4S)-N,N-diethyl-6-methyl-4-(2-nitrophenyl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide.
What is the SMILES notation for (4S)-N,N-diethyl-6-methyl-4-(2-nitrophenyl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide?
The canonical SMILES for (4S)-N,N-diethyl-6-methyl-4-(2-nitrophenyl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide is CCN(CC)C(=O)C1=C(C)NC(=S)N[C@H]1c1ccccc1[N+](=O)[O-].
What is the InChIKey of (4S)-N,N-diethyl-6-methyl-4-(2-nitrophenyl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide?
The InChIKey is ZHIVSKPXAWCFBP-AWEZNQCLSA-N. The full InChI is InChI=1S/C16H20N4O3S/c1-4-19(5-2)15(21)13-10(3)17-16(24)18-14(13)11-8-6-7-9-12(11)20(22)23/h6-9,14H,4-5H2,1-3H3,(H2,17,18,24)/t14-/m0/s1.
What are the key properties of (4S)-N,N-diethyl-6-methyl-4-(2-nitrophenyl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide?
(4S)-N,N-diethyl-6-methyl-4-(2-nitrophenyl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide has a molecular weight of 348.43 g/mol, XLogP of 2.26, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-N,N-diethyl-6-methyl-4-(2-nitrophenyl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide is sourced from PubChem (CID 8000234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).