N-[[(4-butoxybenzoyl)amino]carbamothioyl]-3-nitrobenzamide

C19H20N4O5S — CID 3138354

IUPACN-[[(4-butoxybenzoyl)amino]carbamothioyl]-3-nitrobenzamide
SMILESCCCCOc1ccc(C(=O)NNC(=S)NC(=O)c2cccc([N+](=O)[O-])c2)cc1
InChIInChI=1S/C19H20N4O5S/c1-2-3-11-28-16-9-7-13(8-10-16)18(25)21-22-19(29)20-17(24)14-5-4-6-15(12-14)23(26)27/h4-10,12H,2-3,11H2,1H3,(H,21,25)(H2,20,22,24,29)
InChIKeyKINGOHDYZFFHOJ-UHFFFAOYSA-N
MW416.46 g/mol
LogP2.72
Rot. Bonds7

About N-[[(4-butoxybenzoyl)amino]carbamothioyl]-3-nitrobenzamide

N-[[(4-butoxybenzoyl)amino]carbamothioyl]-3-nitrobenzamide (PubChem CID 3138354) has the molecular formula C19H20N4O5S and a molecular weight of 416.46 g/mol. Its IUPAC name is N-[[(4-butoxybenzoyl)amino]carbamothioyl]-3-nitrobenzamide.

Molecular Properties

Compound NameN-[[(4-butoxybenzoyl)amino]carbamothioyl]-3-nitrobenzamide
PubChem CID3138354
Molecular FormulaC19H20N4O5S
Molecular Weight416.46 g/mol
Exact Mass416.12
IUPAC NameN-[[(4-butoxybenzoyl)amino]carbamothioyl]-3-nitrobenzamide
SMILESCCCCOc1ccc(C(=O)NNC(=S)NC(=O)c2cccc([N+](=O)[O-])c2)cc1
InChIInChI=1S/C19H20N4O5S/c1-2-3-11-28-16-9-7-13(8-10-16)18(25)21-22-19(29)20-17(24)14-5-4-6-15(12-14)23(26)27/h4-10,12H,2-3,11H2,1H3,(H,21,25)(H2,20,22,24,29)
InChIKeyKINGOHDYZFFHOJ-UHFFFAOYSA-N
XLogP2.72
TPSA122.60 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.46
LogP ≤ 52.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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

4-butoxy-N-[(3-nitrophenyl)carbamothioyl]benzamide
CID 2288945
N-[(4-hexoxyphenyl)carbamothioyl]-3-nitrobenzamide
CID 4939479
5-bromo-2-butoxy-N-[[(3-nitrobenzoyl)amino]carbamothioyl]benzamide
CID 17350607
4-hexoxy-N-[[(3-methylbenzoyl)amino]carbamothioyl]benzamide
CID 4934547
N-[[[2-(4-nitrophenoxy)acetyl]amino]carbamothioyl]-4-pentoxybenzamide
CID 4935987
4-hexoxy-N-[[(4-hexoxybenzoyl)amino]carbamothioyl]benzamide
CID 4934719
3-(2-methylpropoxy)-N-[[(3-nitrobenzoyl)amino]carbamothioyl]benzamide
CID 17140780
N-[[(3-nitrobenzoyl)amino]carbamothioyl]acetamide
CID 3548289
N-[[[2-(4-chlorophenoxy)acetyl]amino]carbamothioyl]-3-nitrobenzamide
CID 5090258
4-heptoxy-N-[[(2-nitrobenzoyl)amino]carbamothioyl]benzamide
CID 4951043
3-nitro-N-(4-pentoxyphenyl)benzamide
CID 2281129
2-ethoxy-N-[[(3-nitrobenzoyl)amino]carbamothioyl]benzamide
CID 4927104

Frequently Asked Questions

What is the IUPAC name of N-[[(4-butoxybenzoyl)amino]carbamothioyl]-3-nitrobenzamide?
The IUPAC name of N-[[(4-butoxybenzoyl)amino]carbamothioyl]-3-nitrobenzamide (CID 3138354) is N-[[(4-butoxybenzoyl)amino]carbamothioyl]-3-nitrobenzamide.
What is the SMILES notation for N-[[(4-butoxybenzoyl)amino]carbamothioyl]-3-nitrobenzamide?
The canonical SMILES for N-[[(4-butoxybenzoyl)amino]carbamothioyl]-3-nitrobenzamide is CCCCOc1ccc(C(=O)NNC(=S)NC(=O)c2cccc([N+](=O)[O-])c2)cc1.
What is the InChIKey of N-[[(4-butoxybenzoyl)amino]carbamothioyl]-3-nitrobenzamide?
The InChIKey is KINGOHDYZFFHOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N4O5S/c1-2-3-11-28-16-9-7-13(8-10-16)18(25)21-22-19(29)20-17(24)14-5-4-6-15(12-14)23(26)27/h4-10,12H,2-3,11H2,1H3,(H,21,25)(H2,20,22,24,29).
What are the key properties of N-[[(4-butoxybenzoyl)amino]carbamothioyl]-3-nitrobenzamide?
N-[[(4-butoxybenzoyl)amino]carbamothioyl]-3-nitrobenzamide has a molecular weight of 416.46 g/mol, XLogP of 2.72, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(4-butoxybenzoyl)amino]carbamothioyl]-3-nitrobenzamide is sourced from PubChem (CID 3138354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).