2-[4-(2-methylpropyl)phenyl]-N-[(3-nitrophenyl)carbamothioyl]propanamide

C20H23N3O3S — CID 54782574

IUPAC2-[4-(2-methylpropyl)phenyl]-N-[(3-nitrophenyl)carbamothioyl]propanamide
SMILESCC(C)Cc1ccc(C(C)C(=O)NC(=S)Nc2cccc([N+](=O)[O-])c2)cc1
InChIInChI=1S/C20H23N3O3S/c1-13(2)11-15-7-9-16(10-8-15)14(3)19(24)22-20(27)21-17-5-4-6-18(12-17)23(25)26/h4-10,12-14H,11H2,1-3H3,(H2,21,22,24,27)
InChIKeyPMVPSSWSQASBJB-UHFFFAOYSA-N
MW385.49 g/mol
LogP4.41
Rot. Bonds6

About 2-[4-(2-methylpropyl)phenyl]-N-[(3-nitrophenyl)carbamothioyl]propanamide

2-[4-(2-methylpropyl)phenyl]-N-[(3-nitrophenyl)carbamothioyl]propanamide (PubChem CID 54782574) has the molecular formula C20H23N3O3S and a molecular weight of 385.49 g/mol. Its IUPAC name is 2-[4-(2-methylpropyl)phenyl]-N-[(3-nitrophenyl)carbamothioyl]propanamide.

Molecular Properties

Compound Name2-[4-(2-methylpropyl)phenyl]-N-[(3-nitrophenyl)carbamothioyl]propanamide
PubChem CID54782574
Molecular FormulaC20H23N3O3S
Molecular Weight385.49 g/mol
Exact Mass385.15
IUPAC Name2-[4-(2-methylpropyl)phenyl]-N-[(3-nitrophenyl)carbamothioyl]propanamide
SMILESCC(C)Cc1ccc(C(C)C(=O)NC(=S)Nc2cccc([N+](=O)[O-])c2)cc1
InChIInChI=1S/C20H23N3O3S/c1-13(2)11-15-7-9-16(10-8-15)14(3)19(24)22-20(27)21-17-5-4-6-18(12-17)23(25)26/h4-10,12-14H,11H2,1-3H3,(H2,21,22,24,27)
InChIKeyPMVPSSWSQASBJB-UHFFFAOYSA-N
XLogP4.41
TPSA84.27 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.49
LogP ≤ 54.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-methyl-5-nitrophenyl)carbamothioyl]-2-[4-(2-methylpropyl)phenyl]propanamide
CID 54782537
N-[(3-butan-2-yloxyphenyl)carbamothioyl]-2-[4-(2-methylpropyl)phenyl]propanamide
CID 54782472
N-[[3-(2-methylprop-2-enoxy)phenyl]carbamothioyl]-2-[4-(2-methylpropyl)phenyl]propanamide
CID 54782363
N-benzyl-N-methyl-3-[2-[4-(2-methylpropyl)phenyl]propanoylcarbamothioylamino]benzamide
CID 54782745
4-ethyl-N-[(3-nitrophenyl)carbamothioyl]benzamide
CID 17099908
N-(2-methoxy-5-nitrophenyl)-2-[4-(2-methylpropyl)phenyl]propanamide
CID 54782119
N-(2-methoxy-4-nitrophenyl)-2-[4-(2-methylpropyl)phenyl]propanamide
CID 54782184
N-(3-methylphenyl)-2-[4-(2-methylpropyl)phenyl]propanamide
CID 5183452
(2R)-N-(3-hydroxyphenyl)-2-[4-(2-methylpropyl)phenyl]propanamide
CID 675116
N-[[4-[3-(methylamino)-3-oxopropyl]phenyl]carbamothioyl]-2-[4-(2-methylpropyl)phenyl]propanamide
CID 54782777
N-[(3-nitrophenyl)carbamothioyl]thiophene-2-carboxamide
CID 739011
ethyl N-[(3-nitrophenyl)carbamothioyl]carbamate
CID 134110152

Frequently Asked Questions

What is the IUPAC name of 2-[4-(2-methylpropyl)phenyl]-N-[(3-nitrophenyl)carbamothioyl]propanamide?
The IUPAC name of 2-[4-(2-methylpropyl)phenyl]-N-[(3-nitrophenyl)carbamothioyl]propanamide (CID 54782574) is 2-[4-(2-methylpropyl)phenyl]-N-[(3-nitrophenyl)carbamothioyl]propanamide.
What is the SMILES notation for 2-[4-(2-methylpropyl)phenyl]-N-[(3-nitrophenyl)carbamothioyl]propanamide?
The canonical SMILES for 2-[4-(2-methylpropyl)phenyl]-N-[(3-nitrophenyl)carbamothioyl]propanamide is CC(C)Cc1ccc(C(C)C(=O)NC(=S)Nc2cccc([N+](=O)[O-])c2)cc1.
What is the InChIKey of 2-[4-(2-methylpropyl)phenyl]-N-[(3-nitrophenyl)carbamothioyl]propanamide?
The InChIKey is PMVPSSWSQASBJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N3O3S/c1-13(2)11-15-7-9-16(10-8-15)14(3)19(24)22-20(27)21-17-5-4-6-18(12-17)23(25)26/h4-10,12-14H,11H2,1-3H3,(H2,21,22,24,27).
What are the key properties of 2-[4-(2-methylpropyl)phenyl]-N-[(3-nitrophenyl)carbamothioyl]propanamide?
2-[4-(2-methylpropyl)phenyl]-N-[(3-nitrophenyl)carbamothioyl]propanamide has a molecular weight of 385.49 g/mol, XLogP of 4.41, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2-methylpropyl)phenyl]-N-[(3-nitrophenyl)carbamothioyl]propanamide is sourced from PubChem (CID 54782574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).