3,5-dichloro-N-[[(3-nitrobenzoyl)amino]carbamothioyl]benzamide

C15H10Cl2N4O4S — CID 17133971

IUPAC3,5-dichloro-N-[[(3-nitrobenzoyl)amino]carbamothioyl]benzamide
SMILESO=C(NNC(=S)NC(=O)c1cc(Cl)cc(Cl)c1)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C15H10Cl2N4O4S/c16-10-4-9(5-11(17)7-10)13(22)18-15(26)20-19-14(23)8-2-1-3-12(6-8)21(24)25/h1-7H,(H,19,23)(H2,18,20,22,26)
InChIKeyNAOIQJCFLUUTDP-UHFFFAOYSA-N
MW413.24 g/mol
LogP2.85
Rot. Bonds3

About 3,5-dichloro-N-[[(3-nitrobenzoyl)amino]carbamothioyl]benzamide

3,5-dichloro-N-[[(3-nitrobenzoyl)amino]carbamothioyl]benzamide (PubChem CID 17133971) has the molecular formula C15H10Cl2N4O4S and a molecular weight of 413.24 g/mol. Its IUPAC name is 3,5-dichloro-N-[[(3-nitrobenzoyl)amino]carbamothioyl]benzamide.

Molecular Properties

Compound Name3,5-dichloro-N-[[(3-nitrobenzoyl)amino]carbamothioyl]benzamide
PubChem CID17133971
Molecular FormulaC15H10Cl2N4O4S
Molecular Weight413.24 g/mol
Exact Mass411.98
IUPAC Name3,5-dichloro-N-[[(3-nitrobenzoyl)amino]carbamothioyl]benzamide
SMILESO=C(NNC(=S)NC(=O)c1cc(Cl)cc(Cl)c1)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C15H10Cl2N4O4S/c16-10-4-9(5-11(17)7-10)13(22)18-15(26)20-19-14(23)8-2-1-3-12(6-8)21(24)25/h1-7H,(H,19,23)(H2,18,20,22,26)
InChIKeyNAOIQJCFLUUTDP-UHFFFAOYSA-N
XLogP2.85
TPSA113.37 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.24
LogP ≤ 52.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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

N-[[(3-nitrobenzoyl)amino]carbamothioyl]acetamide
CID 3548289
N-[[[2-(4-chlorophenoxy)acetyl]amino]carbamothioyl]-3-nitrobenzamide
CID 5090258
3-nitro-N-[[4-[(3-nitrobenzoyl)carbamothioylamino]phenyl]carbamothioyl]benzamide
CID 15530441
3-(2-methylpropoxy)-N-[[(3-nitrobenzoyl)amino]carbamothioyl]benzamide
CID 17140780
N-[[(4-butoxybenzoyl)amino]carbamothioyl]-3-nitrobenzamide
CID 3138354
N-[[[4-(2,4-dichloroanilino)-4-oxobutanoyl]amino]carbamothioyl]-3-nitrobenzamide
CID 4659713
1-[(3-chlorobenzoyl)amino]-3-(4-nitrophenyl)thiourea
CID 8017344
1-[(3-chlorobenzoyl)amino]-3-(2-chloro-5-nitrophenyl)thiourea
CID 8730969
N-[[[2-(2-bromo-4-chlorophenoxy)acetyl]amino]carbamothioyl]-3-nitrobenzamide
CID 4778882
N-[[(3-nitrobenzoyl)amino]carbamothioyl]-3-phenylpropanamide
CID 3555564
2-(2,4-dichlorophenoxy)-N-[[(3-nitrobenzoyl)amino]carbamothioyl]propanamide
CID 4500086
3-bromo-N-[[(3-nitrobenzoyl)amino]carbamothioyl]-4-propan-2-yloxybenzamide
CID 17356111

Frequently Asked Questions

What is the IUPAC name of 3,5-dichloro-N-[[(3-nitrobenzoyl)amino]carbamothioyl]benzamide?
The IUPAC name of 3,5-dichloro-N-[[(3-nitrobenzoyl)amino]carbamothioyl]benzamide (CID 17133971) is 3,5-dichloro-N-[[(3-nitrobenzoyl)amino]carbamothioyl]benzamide.
What is the SMILES notation for 3,5-dichloro-N-[[(3-nitrobenzoyl)amino]carbamothioyl]benzamide?
The canonical SMILES for 3,5-dichloro-N-[[(3-nitrobenzoyl)amino]carbamothioyl]benzamide is O=C(NNC(=S)NC(=O)c1cc(Cl)cc(Cl)c1)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of 3,5-dichloro-N-[[(3-nitrobenzoyl)amino]carbamothioyl]benzamide?
The InChIKey is NAOIQJCFLUUTDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10Cl2N4O4S/c16-10-4-9(5-11(17)7-10)13(22)18-15(26)20-19-14(23)8-2-1-3-12(6-8)21(24)25/h1-7H,(H,19,23)(H2,18,20,22,26).
What are the key properties of 3,5-dichloro-N-[[(3-nitrobenzoyl)amino]carbamothioyl]benzamide?
3,5-dichloro-N-[[(3-nitrobenzoyl)amino]carbamothioyl]benzamide has a molecular weight of 413.24 g/mol, XLogP of 2.85, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dichloro-N-[[(3-nitrobenzoyl)amino]carbamothioyl]benzamide is sourced from PubChem (CID 17133971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).