N-[(2-naphthalen-2-yloxypropanoylamino)carbamothioyl]-3,5-dinitrobenzamide

C21H17N5O7S — CID 4940286

IUPACN-[(2-naphthalen-2-yloxypropanoylamino)carbamothioyl]-3,5-dinitrobenzamide
SMILESCC(Oc1ccc2ccccc2c1)C(=O)NNC(=S)NC(=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1
InChIInChI=1S/C21H17N5O7S/c1-12(33-18-7-6-13-4-2-3-5-14(13)10-18)19(27)23-24-21(34)22-20(28)15-8-16(25(29)30)11-17(9-15)26(31)32/h2-12H,1H3,(H,23,27)(H2,22,24,28,34)
InChIKeyXLLJZRDWGOPBHV-UHFFFAOYSA-N
MW483.46 g/mol
LogP2.76
Rot. Bonds6

About N-[(2-naphthalen-2-yloxypropanoylamino)carbamothioyl]-3,5-dinitrobenzamide

N-[(2-naphthalen-2-yloxypropanoylamino)carbamothioyl]-3,5-dinitrobenzamide (PubChem CID 4940286) has the molecular formula C21H17N5O7S and a molecular weight of 483.46 g/mol. Its IUPAC name is N-[(2-naphthalen-2-yloxypropanoylamino)carbamothioyl]-3,5-dinitrobenzamide.

Molecular Properties

Compound NameN-[(2-naphthalen-2-yloxypropanoylamino)carbamothioyl]-3,5-dinitrobenzamide
PubChem CID4940286
Molecular FormulaC21H17N5O7S
Molecular Weight483.46 g/mol
Exact Mass483.08
IUPAC NameN-[(2-naphthalen-2-yloxypropanoylamino)carbamothioyl]-3,5-dinitrobenzamide
SMILESCC(Oc1ccc2ccccc2c1)C(=O)NNC(=S)NC(=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1
InChIInChI=1S/C21H17N5O7S/c1-12(33-18-7-6-13-4-2-3-5-14(13)10-18)19(27)23-24-21(34)22-20(28)15-8-16(25(29)30)11-17(9-15)26(31)32/h2-12H,1H3,(H,23,27)(H2,22,24,28,34)
InChIKeyXLLJZRDWGOPBHV-UHFFFAOYSA-N
XLogP2.76
TPSA165.74 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.46
LogP ≤ 52.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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

4-methoxy-N-[(2-naphthalen-2-yloxypropanoylamino)carbamothioyl]benzamide
CID 4940315
N-[[[(2R)-2-naphthalen-2-yloxypropanoyl]amino]carbamothioyl]acetamide
CID 8757694
4-(3-methylbutoxy)-N-[(2-naphthalen-2-yloxypropanoylamino)carbamothioyl]benzamide
CID 4949643
3-bromo-N-[(2-naphthalen-2-yloxypropanoylamino)carbamothioyl]-4-propan-2-yloxybenzamide
CID 17356143
3-ethoxy-N-[(2-naphthalen-2-yloxypropanoylamino)carbamothioyl]benzamide
CID 4957856
N-[(2-naphthalen-2-yloxypropanoylamino)carbamothioyl]furan-2-carboxamide
CID 4885570
3-(3-methylbutoxy)-N-[(2-naphthalen-2-yloxypropanoylamino)carbamothioyl]benzamide
CID 4982176
N-[(2-naphthalen-2-yloxypropanoylamino)carbamothioyl]-2-phenylacetamide
CID 4940325
N-[[[(2S)-2-naphthalen-2-yloxypropanoyl]amino]carbamothioyl]pentanamide
CID 8757699
3-bromo-N-[(2-naphthalen-2-yloxypropanoylamino)carbamothioyl]-4-propoxybenzamide
CID 17343235
N-[[2-(3,4-dimethylphenoxy)propanoylamino]carbamothioyl]benzamide
CID 17169505
methyl 4-[(2-naphthalen-2-yloxypropanoylamino)carbamothioylamino]-4-oxobutanoate
CID 4940373

Frequently Asked Questions

What is the IUPAC name of N-[(2-naphthalen-2-yloxypropanoylamino)carbamothioyl]-3,5-dinitrobenzamide?
The IUPAC name of N-[(2-naphthalen-2-yloxypropanoylamino)carbamothioyl]-3,5-dinitrobenzamide (CID 4940286) is N-[(2-naphthalen-2-yloxypropanoylamino)carbamothioyl]-3,5-dinitrobenzamide.
What is the SMILES notation for N-[(2-naphthalen-2-yloxypropanoylamino)carbamothioyl]-3,5-dinitrobenzamide?
The canonical SMILES for N-[(2-naphthalen-2-yloxypropanoylamino)carbamothioyl]-3,5-dinitrobenzamide is CC(Oc1ccc2ccccc2c1)C(=O)NNC(=S)NC(=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1.
What is the InChIKey of N-[(2-naphthalen-2-yloxypropanoylamino)carbamothioyl]-3,5-dinitrobenzamide?
The InChIKey is XLLJZRDWGOPBHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17N5O7S/c1-12(33-18-7-6-13-4-2-3-5-14(13)10-18)19(27)23-24-21(34)22-20(28)15-8-16(25(29)30)11-17(9-15)26(31)32/h2-12H,1H3,(H,23,27)(H2,22,24,28,34).
What are the key properties of N-[(2-naphthalen-2-yloxypropanoylamino)carbamothioyl]-3,5-dinitrobenzamide?
N-[(2-naphthalen-2-yloxypropanoylamino)carbamothioyl]-3,5-dinitrobenzamide has a molecular weight of 483.46 g/mol, XLogP of 2.76, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-naphthalen-2-yloxypropanoylamino)carbamothioyl]-3,5-dinitrobenzamide is sourced from PubChem (CID 4940286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).