5-bromo-2-butoxy-N-[[(3-nitrobenzoyl)amino]carbamothioyl]benzamide

C19H19BrN4O5S — CID 17350607

IUPAC5-bromo-2-butoxy-N-[[(3-nitrobenzoyl)amino]carbamothioyl]benzamide
SMILESCCCCOc1ccc(Br)cc1C(=O)NC(=S)NNC(=O)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C19H19BrN4O5S/c1-2-3-9-29-16-8-7-13(20)11-15(16)18(26)21-19(30)23-22-17(25)12-5-4-6-14(10-12)24(27)28/h4-8,10-11H,2-3,9H2,1H3,(H,22,25)(H2,21,23,26,30)
InChIKeyNZOIJXPDGZWIIG-UHFFFAOYSA-N
MW495.36 g/mol
LogP3.49
Rot. Bonds7

About 5-bromo-2-butoxy-N-[[(3-nitrobenzoyl)amino]carbamothioyl]benzamide

5-bromo-2-butoxy-N-[[(3-nitrobenzoyl)amino]carbamothioyl]benzamide (PubChem CID 17350607) has the molecular formula C19H19BrN4O5S and a molecular weight of 495.36 g/mol. Its IUPAC name is 5-bromo-2-butoxy-N-[[(3-nitrobenzoyl)amino]carbamothioyl]benzamide.

Molecular Properties

Compound Name5-bromo-2-butoxy-N-[[(3-nitrobenzoyl)amino]carbamothioyl]benzamide
PubChem CID17350607
Molecular FormulaC19H19BrN4O5S
Molecular Weight495.36 g/mol
Exact Mass494.03
IUPAC Name5-bromo-2-butoxy-N-[[(3-nitrobenzoyl)amino]carbamothioyl]benzamide
SMILESCCCCOc1ccc(Br)cc1C(=O)NC(=S)NNC(=O)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C19H19BrN4O5S/c1-2-3-9-29-16-8-7-13(20)11-15(16)18(26)21-19(30)23-22-17(25)12-5-4-6-14(10-12)24(27)28/h4-8,10-11H,2-3,9H2,1H3,(H,22,25)(H2,21,23,26,30)
InChIKeyNZOIJXPDGZWIIG-UHFFFAOYSA-N
XLogP3.49
TPSA122.60 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.36
LogP ≤ 53.49
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

5-bromo-2-methoxy-N-[[(3-nitrobenzoyl)amino]carbamothioyl]benzamide
CID 17094668
N-[[(4-butoxybenzoyl)amino]carbamothioyl]-3-nitrobenzamide
CID 3138354
5-bromo-2-butoxy-N-[[(4-phenylbenzoyl)amino]carbamothioyl]benzamide
CID 17350556
2-ethoxy-N-[[(3-nitrobenzoyl)amino]carbamothioyl]benzamide
CID 4927104
5-bromo-2-butoxy-N-[[(3-iodo-4-methoxybenzoyl)amino]carbamothioyl]benzamide
CID 17350574
5-bromo-N-[[(4-chlorobenzoyl)amino]carbamothioyl]-2-hexoxybenzamide
CID 17343798
5-bromo-2-butoxy-N-[[[4-(3-methylbutoxy)benzoyl]amino]carbamothioyl]benzamide
CID 17350631
2-hexoxy-N'-(3-nitrobenzoyl)benzohydrazide
CID 4942335
5-bromo-2-hexoxy-N-[[(2-propoxybenzoyl)amino]carbamothioyl]benzamide
CID 17343868
5-bromo-N-[[(3-bromo-4-methylbenzoyl)amino]carbamothioyl]-2-propoxybenzamide
CID 17352415
5-bromo-2-butoxy-N-[[(2,2-diphenylacetyl)amino]carbamothioyl]benzamide
CID 17350572
5-bromo-N-[(2-methyl-5-nitrophenyl)carbamothioyl]-2-propoxybenzamide
CID 17351983

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-butoxy-N-[[(3-nitrobenzoyl)amino]carbamothioyl]benzamide?
The IUPAC name of 5-bromo-2-butoxy-N-[[(3-nitrobenzoyl)amino]carbamothioyl]benzamide (CID 17350607) is 5-bromo-2-butoxy-N-[[(3-nitrobenzoyl)amino]carbamothioyl]benzamide.
What is the SMILES notation for 5-bromo-2-butoxy-N-[[(3-nitrobenzoyl)amino]carbamothioyl]benzamide?
The canonical SMILES for 5-bromo-2-butoxy-N-[[(3-nitrobenzoyl)amino]carbamothioyl]benzamide is CCCCOc1ccc(Br)cc1C(=O)NC(=S)NNC(=O)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of 5-bromo-2-butoxy-N-[[(3-nitrobenzoyl)amino]carbamothioyl]benzamide?
The InChIKey is NZOIJXPDGZWIIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19BrN4O5S/c1-2-3-9-29-16-8-7-13(20)11-15(16)18(26)21-19(30)23-22-17(25)12-5-4-6-14(10-12)24(27)28/h4-8,10-11H,2-3,9H2,1H3,(H,22,25)(H2,21,23,26,30).
What are the key properties of 5-bromo-2-butoxy-N-[[(3-nitrobenzoyl)amino]carbamothioyl]benzamide?
5-bromo-2-butoxy-N-[[(3-nitrobenzoyl)amino]carbamothioyl]benzamide has a molecular weight of 495.36 g/mol, XLogP of 3.49, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-butoxy-N-[[(3-nitrobenzoyl)amino]carbamothioyl]benzamide is sourced from PubChem (CID 17350607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).