N-[[4-(diethylamino)phenyl]carbamothioyl]-3,5-dinitrobenzamide

C18H19N5O5S — CID 4629597

IUPACN-[[4-(diethylamino)phenyl]carbamothioyl]-3,5-dinitrobenzamide
SMILESCCN(CC)c1ccc(NC(=S)NC(=O)c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2)cc1
InChIInChI=1S/C18H19N5O5S/c1-3-21(4-2)14-7-5-13(6-8-14)19-18(29)20-17(24)12-9-15(22(25)26)11-16(10-12)23(27)28/h5-11H,3-4H2,1-2H3,(H2,19,20,24,29)
InChIKeyPVFCMSOCCYLTGA-UHFFFAOYSA-N
MW417.45 g/mol
LogP3.48
Rot. Bonds7

About N-[[4-(diethylamino)phenyl]carbamothioyl]-3,5-dinitrobenzamide

N-[[4-(diethylamino)phenyl]carbamothioyl]-3,5-dinitrobenzamide (PubChem CID 4629597) has the molecular formula C18H19N5O5S and a molecular weight of 417.45 g/mol. Its IUPAC name is N-[[4-(diethylamino)phenyl]carbamothioyl]-3,5-dinitrobenzamide.

Molecular Properties

Compound NameN-[[4-(diethylamino)phenyl]carbamothioyl]-3,5-dinitrobenzamide
PubChem CID4629597
Molecular FormulaC18H19N5O5S
Molecular Weight417.45 g/mol
Exact Mass417.11
IUPAC NameN-[[4-(diethylamino)phenyl]carbamothioyl]-3,5-dinitrobenzamide
SMILESCCN(CC)c1ccc(NC(=S)NC(=O)c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2)cc1
InChIInChI=1S/C18H19N5O5S/c1-3-21(4-2)14-7-5-13(6-8-14)19-18(29)20-17(24)12-9-15(22(25)26)11-16(10-12)23(27)28/h5-11H,3-4H2,1-2H3,(H2,19,20,24,29)
InChIKeyPVFCMSOCCYLTGA-UHFFFAOYSA-N
XLogP3.48
TPSA130.65 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.45
LogP ≤ 53.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'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

N-[[3-[ethyl(phenyl)carbamoyl]phenyl]carbamothioyl]-3,5-dinitrobenzamide
CID 17222089
N-[[4-(diethylamino)phenyl]carbamothioyl]-3,4,5-triethoxybenzamide
CID 3486164
N-[[4-[methyl(phenyl)sulfamoyl]phenyl]carbamothioyl]-3,5-dinitrobenzamide
CID 4923260
3-nitro-N-[[4-[(3-nitrobenzoyl)carbamothioylamino]phenyl]carbamothioyl]benzamide
CID 15530441
N-[(3,4-dichlorophenyl)carbamothioyl]-3,5-dinitrobenzamide
CID 3337452
N-[[4-(diethylamino)phenyl]carbamothioyl]-3-fluorobenzamide
CID 881518
3,4,5-triethoxy-N-[(4-nitrophenyl)carbamothioyl]benzamide
CID 2899794
N-[[4-(diethylamino)phenyl]carbamothioyl]-4-propan-2-ylbenzamide
CID 1016533
3,5-dinitro-N-[[4-(3-phenylpropanoylamino)phenyl]carbamothioyl]benzamide
CID 17233673
N-[[4-(hydrazinecarbonyl)phenyl]carbamothioyl]-4-nitrobenzamide
CID 10043987
N-[[4-(benzylsulfamoyl)phenyl]carbamothioyl]-3,5-dinitrobenzamide
CID 4929027
N-[(4,6-diethylpyrimidin-2-yl)carbamothioyl]-3,5-dinitrobenzamide
CID 139214285

Frequently Asked Questions

What is the IUPAC name of N-[[4-(diethylamino)phenyl]carbamothioyl]-3,5-dinitrobenzamide?
The IUPAC name of N-[[4-(diethylamino)phenyl]carbamothioyl]-3,5-dinitrobenzamide (CID 4629597) is N-[[4-(diethylamino)phenyl]carbamothioyl]-3,5-dinitrobenzamide.
What is the SMILES notation for N-[[4-(diethylamino)phenyl]carbamothioyl]-3,5-dinitrobenzamide?
The canonical SMILES for N-[[4-(diethylamino)phenyl]carbamothioyl]-3,5-dinitrobenzamide is CCN(CC)c1ccc(NC(=S)NC(=O)c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2)cc1.
What is the InChIKey of N-[[4-(diethylamino)phenyl]carbamothioyl]-3,5-dinitrobenzamide?
The InChIKey is PVFCMSOCCYLTGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N5O5S/c1-3-21(4-2)14-7-5-13(6-8-14)19-18(29)20-17(24)12-9-15(22(25)26)11-16(10-12)23(27)28/h5-11H,3-4H2,1-2H3,(H2,19,20,24,29).
What are the key properties of N-[[4-(diethylamino)phenyl]carbamothioyl]-3,5-dinitrobenzamide?
N-[[4-(diethylamino)phenyl]carbamothioyl]-3,5-dinitrobenzamide has a molecular weight of 417.45 g/mol, XLogP of 3.48, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(diethylamino)phenyl]carbamothioyl]-3,5-dinitrobenzamide is sourced from PubChem (CID 4629597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).