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

C17H13N5O5S — CID 102404638

IUPAC6-(3-nitrophenyl)-4-(4-nitrophenyl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide
SMILESNC(=O)C1=C(c2cccc([N+](=O)[O-])c2)NC(=S)NC1c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C17H13N5O5S/c18-16(23)13-14(9-4-6-11(7-5-9)21(24)25)19-17(28)20-15(13)10-2-1-3-12(8-10)22(26)27/h1-8,14H,(H2,18,23)(H2,19,20,28)
InChIKeyDZHIXADPFKUALH-UHFFFAOYSA-N
MW399.39 g/mol
LogP1.92
Rot. Bonds5

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

6-(3-nitrophenyl)-4-(4-nitrophenyl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide (PubChem CID 102404638) has the molecular formula C17H13N5O5S and a molecular weight of 399.39 g/mol. Its IUPAC name is 6-(3-nitrophenyl)-4-(4-nitrophenyl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide.

Molecular Properties

Compound Name6-(3-nitrophenyl)-4-(4-nitrophenyl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide
PubChem CID102404638
Molecular FormulaC17H13N5O5S
Molecular Weight399.39 g/mol
Exact Mass399.06
IUPAC Name6-(3-nitrophenyl)-4-(4-nitrophenyl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide
SMILESNC(=O)C1=C(c2cccc([N+](=O)[O-])c2)NC(=S)NC1c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C17H13N5O5S/c18-16(23)13-14(9-4-6-11(7-5-9)21(24)25)19-17(28)20-15(13)10-2-1-3-12(8-10)22(26)27/h1-8,14H,(H2,18,23)(H2,19,20,28)
InChIKeyDZHIXADPFKUALH-UHFFFAOYSA-N
XLogP1.92
TPSA153.43 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.39
LogP ≤ 51.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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

1-[(4R)-4-(4-nitrophenyl)-6-phenyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-5-yl]ethanone
CID 8651904
1-[(4S)-4-(3-nitrophenyl)-6-phenyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-5-yl]ethanone
CID 11930657
(4R)-N,N-diethyl-6-methyl-4-(4-nitrophenyl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 8652120
methyl (4R)-6-ethyl-4-(4-nitrophenyl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 8652594
(4R)-N-(3,5-dimethylphenyl)-6-methyl-4-(4-nitrophenyl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 7477022
methyl (4S)-6-ethyl-4-(3-nitrophenyl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 8652587
methyl (4R)-4-(4-nitrophenyl)-6-propyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 7994370
(8E)-6-(2-morpholin-4-ylethyl)-4-(4-nitrophenyl)-8-[(3-nitrophenyl)methylidene]-3,4,5,7-tetrahydro-1H-pyrido[4,3-d]pyrimidine-2-thione
CID 73346081
N-tert-butyl-6-methyl-4-(3-nitrophenyl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 46134927
6-methyl-N-(2-methylphenyl)-4-(4-nitrophenyl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 2866516
ethyl (4R)-4-(4-chloro-3-nitrophenyl)-6-phenyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 1297413
2,6-dimethyl-4-(4-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxamide
CID 4111258

Frequently Asked Questions

What is the IUPAC name of 6-(3-nitrophenyl)-4-(4-nitrophenyl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide?
The IUPAC name of 6-(3-nitrophenyl)-4-(4-nitrophenyl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide (CID 102404638) is 6-(3-nitrophenyl)-4-(4-nitrophenyl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide.
What is the SMILES notation for 6-(3-nitrophenyl)-4-(4-nitrophenyl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide?
The canonical SMILES for 6-(3-nitrophenyl)-4-(4-nitrophenyl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide is NC(=O)C1=C(c2cccc([N+](=O)[O-])c2)NC(=S)NC1c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 6-(3-nitrophenyl)-4-(4-nitrophenyl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide?
The InChIKey is DZHIXADPFKUALH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13N5O5S/c18-16(23)13-14(9-4-6-11(7-5-9)21(24)25)19-17(28)20-15(13)10-2-1-3-12(8-10)22(26)27/h1-8,14H,(H2,18,23)(H2,19,20,28).
What are the key properties of 6-(3-nitrophenyl)-4-(4-nitrophenyl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide?
6-(3-nitrophenyl)-4-(4-nitrophenyl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide has a molecular weight of 399.39 g/mol, XLogP of 1.92, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3-nitrophenyl)-4-(4-nitrophenyl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide is sourced from PubChem (CID 102404638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).