3-(2-methylpropoxy)-N-[[(3-nitrobenzoyl)amino]carbamothioyl]benzamide

C19H20N4O5S — CID 17140780

IUPAC3-(2-methylpropoxy)-N-[[(3-nitrobenzoyl)amino]carbamothioyl]benzamide
SMILESCC(C)COc1cccc(C(=O)NC(=S)NNC(=O)c2cccc([N+](=O)[O-])c2)c1
InChIInChI=1S/C19H20N4O5S/c1-12(2)11-28-16-8-4-6-14(10-16)17(24)20-19(29)22-21-18(25)13-5-3-7-15(9-13)23(26)27/h3-10,12H,11H2,1-2H3,(H,21,25)(H2,20,22,24,29)
InChIKeyVQKOREDLNGMIAA-UHFFFAOYSA-N
MW416.46 g/mol
LogP2.58
Rot. Bonds6

About 3-(2-methylpropoxy)-N-[[(3-nitrobenzoyl)amino]carbamothioyl]benzamide

3-(2-methylpropoxy)-N-[[(3-nitrobenzoyl)amino]carbamothioyl]benzamide (PubChem CID 17140780) has the molecular formula C19H20N4O5S and a molecular weight of 416.46 g/mol. Its IUPAC name is 3-(2-methylpropoxy)-N-[[(3-nitrobenzoyl)amino]carbamothioyl]benzamide.

Molecular Properties

Compound Name3-(2-methylpropoxy)-N-[[(3-nitrobenzoyl)amino]carbamothioyl]benzamide
PubChem CID17140780
Molecular FormulaC19H20N4O5S
Molecular Weight416.46 g/mol
Exact Mass416.12
IUPAC Name3-(2-methylpropoxy)-N-[[(3-nitrobenzoyl)amino]carbamothioyl]benzamide
SMILESCC(C)COc1cccc(C(=O)NC(=S)NNC(=O)c2cccc([N+](=O)[O-])c2)c1
InChIInChI=1S/C19H20N4O5S/c1-12(2)11-28-16-8-4-6-14(10-16)17(24)20-19(29)22-21-18(25)13-5-3-7-15(9-13)23(26)27/h3-10,12H,11H2,1-2H3,(H,21,25)(H2,20,22,24,29)
InChIKeyVQKOREDLNGMIAA-UHFFFAOYSA-N
XLogP2.58
TPSA122.60 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.46
LogP ≤ 52.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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-[(2-methoxy-4-nitrophenyl)carbamothioyl]-3-(2-methylpropoxy)benzamide
CID 54782116
N-[[(4-benzamidobenzoyl)amino]carbamothioyl]-3-(2-methylpropoxy)benzamide
CID 17140791
N-[[(4-butoxybenzoyl)amino]carbamothioyl]-3-nitrobenzamide
CID 3138354
N-[[(3-nitrobenzoyl)amino]carbamothioyl]acetamide
CID 3548289
N-[[[4-(3-methylbutanoylamino)benzoyl]amino]carbamothioyl]-3-nitrobenzamide
CID 3346897
3-bromo-N-[[(3-nitrobenzoyl)amino]carbamothioyl]-4-propan-2-yloxybenzamide
CID 17356111
3,5-dichloro-N-[[(3-nitrobenzoyl)amino]carbamothioyl]benzamide
CID 17133971
3-(2-methylpropoxy)-N-[[[4-(pentanoylamino)benzoyl]amino]carbamothioyl]benzamide
CID 17140799
2-ethoxy-N-[[(3-nitrobenzoyl)amino]carbamothioyl]benzamide
CID 4927104
N-(2-hydroxypropylcarbamothioyl)-3-(2-methylpropoxy)benzamide
CID 17161995
N-[[[2-(2-methylphenoxy)acetyl]amino]carbamothioyl]-3-(2-methylpropoxy)benzamide
CID 17140749
3-(2-methylpropoxy)-N-[[(2-prop-2-enoxybenzoyl)amino]carbamothioyl]benzamide
CID 17140805

Frequently Asked Questions

What is the IUPAC name of 3-(2-methylpropoxy)-N-[[(3-nitrobenzoyl)amino]carbamothioyl]benzamide?
The IUPAC name of 3-(2-methylpropoxy)-N-[[(3-nitrobenzoyl)amino]carbamothioyl]benzamide (CID 17140780) is 3-(2-methylpropoxy)-N-[[(3-nitrobenzoyl)amino]carbamothioyl]benzamide.
What is the SMILES notation for 3-(2-methylpropoxy)-N-[[(3-nitrobenzoyl)amino]carbamothioyl]benzamide?
The canonical SMILES for 3-(2-methylpropoxy)-N-[[(3-nitrobenzoyl)amino]carbamothioyl]benzamide is CC(C)COc1cccc(C(=O)NC(=S)NNC(=O)c2cccc([N+](=O)[O-])c2)c1.
What is the InChIKey of 3-(2-methylpropoxy)-N-[[(3-nitrobenzoyl)amino]carbamothioyl]benzamide?
The InChIKey is VQKOREDLNGMIAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N4O5S/c1-12(2)11-28-16-8-4-6-14(10-16)17(24)20-19(29)22-21-18(25)13-5-3-7-15(9-13)23(26)27/h3-10,12H,11H2,1-2H3,(H,21,25)(H2,20,22,24,29).
What are the key properties of 3-(2-methylpropoxy)-N-[[(3-nitrobenzoyl)amino]carbamothioyl]benzamide?
3-(2-methylpropoxy)-N-[[(3-nitrobenzoyl)amino]carbamothioyl]benzamide has a molecular weight of 416.46 g/mol, XLogP of 2.58, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methylpropoxy)-N-[[(3-nitrobenzoyl)amino]carbamothioyl]benzamide is sourced from PubChem (CID 17140780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).