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

C16H20N4O3S — CID 46134927

IUPACN-tert-butyl-6-methyl-4-(3-nitrophenyl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide
SMILESCC1=C(C(=O)NC(C)(C)C)C(c2cccc([N+](=O)[O-])c2)NC(=S)N1
InChIInChI=1S/C16H20N4O3S/c1-9-12(14(21)19-16(2,3)4)13(18-15(24)17-9)10-6-5-7-11(8-10)20(22)23/h5-8,13H,1-4H3,(H,19,21)(H2,17,18,24)
InChIKeyYLRBPDXQESCAMQ-UHFFFAOYSA-N
MW348.43 g/mol
LogP2.30
Rot. Bonds3

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

N-tert-butyl-6-methyl-4-(3-nitrophenyl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide (PubChem CID 46134927) has the molecular formula C16H20N4O3S and a molecular weight of 348.43 g/mol. Its IUPAC name is N-tert-butyl-6-methyl-4-(3-nitrophenyl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide.

Molecular Properties

Compound NameN-tert-butyl-6-methyl-4-(3-nitrophenyl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide
PubChem CID46134927
Molecular FormulaC16H20N4O3S
Molecular Weight348.43 g/mol
Exact Mass348.13
IUPAC NameN-tert-butyl-6-methyl-4-(3-nitrophenyl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide
SMILESCC1=C(C(=O)NC(C)(C)C)C(c2cccc([N+](=O)[O-])c2)NC(=S)N1
InChIInChI=1S/C16H20N4O3S/c1-9-12(14(21)19-16(2,3)4)13(18-15(24)17-9)10-6-5-7-11(8-10)20(22)23/h5-8,13H,1-4H3,(H,19,21)(H2,17,18,24)
InChIKeyYLRBPDXQESCAMQ-UHFFFAOYSA-N
XLogP2.30
TPSA96.30 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.43
LogP ≤ 52.30
H-Bond Donors ≤ 53
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

(4S)-N-(2-fluorophenyl)-6-methyl-4-(3-nitrophenyl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 7446554
N-(3-chloro-2-methylphenyl)-6-methyl-4-(3-nitrophenyl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 2887114
(4R)-N-(3-methoxyphenyl)-6-methyl-4-(3-nitrophenyl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 7801230
4-(3-chlorophenyl)-6-methyl-N-(3-nitrophenyl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 42991653
[6-methyl-4-(3-nitrophenyl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-5-yl]-morpholin-4-ylmethanone
CID 46134948
methyl (4S)-6-ethyl-4-(3-nitrophenyl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 8652587
6-methyl-N-(2-methylphenyl)-4-(4-nitrophenyl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 2866516
1-[(4S)-4-(3-nitrophenyl)-6-phenyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-5-yl]ethanone
CID 11930657
(4R)-N-(3,5-dimethylphenyl)-6-methyl-4-(4-nitrophenyl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 7477022
(4R)-N-(2,3-dimethylphenyl)-6-methyl-4-(3-nitrophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 1420886
4-(4-hydroxy-3-methoxyphenyl)-6-methyl-N-[(3-nitrophenyl)methylideneamino]-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 4207442
N-(2-chlorophenyl)-6-methyl-4-(4-nitrophenyl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 23962984

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-6-methyl-4-(3-nitrophenyl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide?
The IUPAC name of N-tert-butyl-6-methyl-4-(3-nitrophenyl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide (CID 46134927) is N-tert-butyl-6-methyl-4-(3-nitrophenyl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide.
What is the SMILES notation for N-tert-butyl-6-methyl-4-(3-nitrophenyl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide?
The canonical SMILES for N-tert-butyl-6-methyl-4-(3-nitrophenyl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide is CC1=C(C(=O)NC(C)(C)C)C(c2cccc([N+](=O)[O-])c2)NC(=S)N1.
What is the InChIKey of N-tert-butyl-6-methyl-4-(3-nitrophenyl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide?
The InChIKey is YLRBPDXQESCAMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N4O3S/c1-9-12(14(21)19-16(2,3)4)13(18-15(24)17-9)10-6-5-7-11(8-10)20(22)23/h5-8,13H,1-4H3,(H,19,21)(H2,17,18,24).
What are the key properties of N-tert-butyl-6-methyl-4-(3-nitrophenyl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide?
N-tert-butyl-6-methyl-4-(3-nitrophenyl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide has a molecular weight of 348.43 g/mol, XLogP of 2.30, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-6-methyl-4-(3-nitrophenyl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide is sourced from PubChem (CID 46134927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).