N-[[[4-(3-methylbutanoylamino)benzoyl]amino]carbamothioyl]-3-nitrobenzamide

C20H21N5O5S — CID 3346897

IUPACN-[[[4-(3-methylbutanoylamino)benzoyl]amino]carbamothioyl]-3-nitrobenzamide
SMILESCC(C)CC(=O)Nc1ccc(C(=O)NNC(=S)NC(=O)c2cccc([N+](=O)[O-])c2)cc1
InChIInChI=1S/C20H21N5O5S/c1-12(2)10-17(26)21-15-8-6-13(7-9-15)19(28)23-24-20(31)22-18(27)14-4-3-5-16(11-14)25(29)30/h3-9,11-12H,10H2,1-2H3,(H,21,26)(H,23,28)(H2,22,24,27,31)
InChIKeyJNTWJGDDFBVAOQ-UHFFFAOYSA-N
MW443.49 g/mol
LogP2.53
Rot. Bonds6

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

N-[[[4-(3-methylbutanoylamino)benzoyl]amino]carbamothioyl]-3-nitrobenzamide (PubChem CID 3346897) has the molecular formula C20H21N5O5S and a molecular weight of 443.49 g/mol. Its IUPAC name is N-[[[4-(3-methylbutanoylamino)benzoyl]amino]carbamothioyl]-3-nitrobenzamide.

Molecular Properties

Compound NameN-[[[4-(3-methylbutanoylamino)benzoyl]amino]carbamothioyl]-3-nitrobenzamide
PubChem CID3346897
Molecular FormulaC20H21N5O5S
Molecular Weight443.49 g/mol
Exact Mass443.13
IUPAC NameN-[[[4-(3-methylbutanoylamino)benzoyl]amino]carbamothioyl]-3-nitrobenzamide
SMILESCC(C)CC(=O)Nc1ccc(C(=O)NNC(=S)NC(=O)c2cccc([N+](=O)[O-])c2)cc1
InChIInChI=1S/C20H21N5O5S/c1-12(2)10-17(26)21-15-8-6-13(7-9-15)19(28)23-24-20(31)22-18(27)14-4-3-5-16(11-14)25(29)30/h3-9,11-12H,10H2,1-2H3,(H,21,26)(H,23,28)(H2,22,24,27,31)
InChIKeyJNTWJGDDFBVAOQ-UHFFFAOYSA-N
XLogP2.53
TPSA142.47 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.49
LogP ≤ 52.53
H-Bond Donors ≤ 54
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'}

Analyze N-[[[4-(3-methylbutanoylamino)benzoyl]amino]carbamothioyl]-3-nitrobenzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N'-(3-methylbutanoyl)-3-nitrobenzohydrazide
CID 9333812
3-methyl-N-[4-[[[(E)-3-(4-nitrophenyl)prop-2-enoyl]carbamothioylamino]carbamoyl]phenyl]butanamide
CID 17187397
3-nitro-N-[[4-[(3-nitrobenzoyl)carbamothioylamino]phenyl]carbamothioyl]benzamide
CID 15530441
N-[4-[[(3-nitrobenzoyl)amino]carbamoyl]phenyl]pentanamide
CID 4926283
3-(2-methylpropoxy)-N-[[(3-nitrobenzoyl)amino]carbamothioyl]benzamide
CID 17140780
N-[[(3-nitrobenzoyl)amino]carbamothioyl]acetamide
CID 3548289
N-[[[4-(3-methylbutanoylamino)benzoyl]amino]carbamothioyl]-4-propan-2-yloxybenzamide
CID 4952382
N-[[(4-butoxybenzoyl)amino]carbamothioyl]-3-nitrobenzamide
CID 3138354
N-[[(4-acetamidobenzoyl)amino]carbamothioyl]-4-nitrobenzamide
CID 5089049
3-methyl-N-(3-nitrophenyl)butanamide
CID 4312967
3-bromo-N-[[(3-nitrobenzoyl)amino]carbamothioyl]-4-propan-2-yloxybenzamide
CID 17356111
3,5-dichloro-N-[[(3-nitrobenzoyl)amino]carbamothioyl]benzamide
CID 17133971

Frequently Asked Questions

What is the IUPAC name of N-[[[4-(3-methylbutanoylamino)benzoyl]amino]carbamothioyl]-3-nitrobenzamide?
The IUPAC name of N-[[[4-(3-methylbutanoylamino)benzoyl]amino]carbamothioyl]-3-nitrobenzamide (CID 3346897) is N-[[[4-(3-methylbutanoylamino)benzoyl]amino]carbamothioyl]-3-nitrobenzamide.
What is the SMILES notation for N-[[[4-(3-methylbutanoylamino)benzoyl]amino]carbamothioyl]-3-nitrobenzamide?
The canonical SMILES for N-[[[4-(3-methylbutanoylamino)benzoyl]amino]carbamothioyl]-3-nitrobenzamide is CC(C)CC(=O)Nc1ccc(C(=O)NNC(=S)NC(=O)c2cccc([N+](=O)[O-])c2)cc1.
What is the InChIKey of N-[[[4-(3-methylbutanoylamino)benzoyl]amino]carbamothioyl]-3-nitrobenzamide?
The InChIKey is JNTWJGDDFBVAOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N5O5S/c1-12(2)10-17(26)21-15-8-6-13(7-9-15)19(28)23-24-20(31)22-18(27)14-4-3-5-16(11-14)25(29)30/h3-9,11-12H,10H2,1-2H3,(H,21,26)(H,23,28)(H2,22,24,27,31).
What are the key properties of N-[[[4-(3-methylbutanoylamino)benzoyl]amino]carbamothioyl]-3-nitrobenzamide?
N-[[[4-(3-methylbutanoylamino)benzoyl]amino]carbamothioyl]-3-nitrobenzamide has a molecular weight of 443.49 g/mol, XLogP of 2.53, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[[4-(3-methylbutanoylamino)benzoyl]amino]carbamothioyl]-3-nitrobenzamide is sourced from PubChem (CID 3346897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).