N-[(2-methyl-5-nitrophenyl)carbamothioyl]-2-[4-(2-methylpropyl)phenyl]propanamide

C21H25N3O3S — CID 54782537

IUPACN-[(2-methyl-5-nitrophenyl)carbamothioyl]-2-[4-(2-methylpropyl)phenyl]propanamide
SMILESCc1ccc([N+](=O)[O-])cc1NC(=S)NC(=O)C(C)c1ccc(CC(C)C)cc1
InChIInChI=1S/C21H25N3O3S/c1-13(2)11-16-6-8-17(9-7-16)15(4)20(25)23-21(28)22-19-12-18(24(26)27)10-5-14(19)3/h5-10,12-13,15H,11H2,1-4H3,(H2,22,23,25,28)
InChIKeyYITBBLONFIEUDP-UHFFFAOYSA-N
MW399.52 g/mol
LogP4.72
Rot. Bonds6

About N-[(2-methyl-5-nitrophenyl)carbamothioyl]-2-[4-(2-methylpropyl)phenyl]propanamide

N-[(2-methyl-5-nitrophenyl)carbamothioyl]-2-[4-(2-methylpropyl)phenyl]propanamide (PubChem CID 54782537) has the molecular formula C21H25N3O3S and a molecular weight of 399.52 g/mol. Its IUPAC name is N-[(2-methyl-5-nitrophenyl)carbamothioyl]-2-[4-(2-methylpropyl)phenyl]propanamide.

Molecular Properties

Compound NameN-[(2-methyl-5-nitrophenyl)carbamothioyl]-2-[4-(2-methylpropyl)phenyl]propanamide
PubChem CID54782537
Molecular FormulaC21H25N3O3S
Molecular Weight399.52 g/mol
Exact Mass399.16
IUPAC NameN-[(2-methyl-5-nitrophenyl)carbamothioyl]-2-[4-(2-methylpropyl)phenyl]propanamide
SMILESCc1ccc([N+](=O)[O-])cc1NC(=S)NC(=O)C(C)c1ccc(CC(C)C)cc1
InChIInChI=1S/C21H25N3O3S/c1-13(2)11-16-6-8-17(9-7-16)15(4)20(25)23-21(28)22-19-12-18(24(26)27)10-5-14(19)3/h5-10,12-13,15H,11H2,1-4H3,(H2,22,23,25,28)
InChIKeyYITBBLONFIEUDP-UHFFFAOYSA-N
XLogP4.72
TPSA84.27 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.52
LogP ≤ 54.72
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

2-[4-(2-methylpropyl)phenyl]-N-[(3-nitrophenyl)carbamothioyl]propanamide
CID 54782574
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-(2,5-dimethylphenyl)-2-[4-(2-methylpropyl)phenyl]propanamide
CID 4681901
1-(2-methyl-5-nitrophenyl)-3-propylthiourea
CID 8620233
5-bromo-N-[(2-methyl-5-nitrophenyl)carbamothioyl]furan-2-carboxamide
CID 3283055
(E)-N-[(2-methyl-5-nitrophenyl)carbamothioyl]-3-(4-nitrophenyl)prop-2-enamide
CID 17187128
1-butyl-3-(2-methyl-5-nitrophenyl)thiourea
CID 2346110
N-[[4-[(2,4-dimethylphenyl)sulfamoyl]phenyl]carbamothioyl]-2-[4-(2-methylpropyl)phenyl]propanamide
CID 54782501
2-cyano-N-(2-methyl-5-nitrophenyl)butanamide
CID 114009708
4-butan-2-yloxy-N-[(2-methyl-5-nitrophenyl)carbamothioyl]benzamide
CID 17141502
N-(2-methylphenyl)-2-[4-(2-methylpropyl)phenyl]propanamide
CID 14456233

Frequently Asked Questions

What is the IUPAC name of N-[(2-methyl-5-nitrophenyl)carbamothioyl]-2-[4-(2-methylpropyl)phenyl]propanamide?
The IUPAC name of N-[(2-methyl-5-nitrophenyl)carbamothioyl]-2-[4-(2-methylpropyl)phenyl]propanamide (CID 54782537) is N-[(2-methyl-5-nitrophenyl)carbamothioyl]-2-[4-(2-methylpropyl)phenyl]propanamide.
What is the SMILES notation for N-[(2-methyl-5-nitrophenyl)carbamothioyl]-2-[4-(2-methylpropyl)phenyl]propanamide?
The canonical SMILES for N-[(2-methyl-5-nitrophenyl)carbamothioyl]-2-[4-(2-methylpropyl)phenyl]propanamide is Cc1ccc([N+](=O)[O-])cc1NC(=S)NC(=O)C(C)c1ccc(CC(C)C)cc1.
What is the InChIKey of N-[(2-methyl-5-nitrophenyl)carbamothioyl]-2-[4-(2-methylpropyl)phenyl]propanamide?
The InChIKey is YITBBLONFIEUDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O3S/c1-13(2)11-16-6-8-17(9-7-16)15(4)20(25)23-21(28)22-19-12-18(24(26)27)10-5-14(19)3/h5-10,12-13,15H,11H2,1-4H3,(H2,22,23,25,28).
What are the key properties of N-[(2-methyl-5-nitrophenyl)carbamothioyl]-2-[4-(2-methylpropyl)phenyl]propanamide?
N-[(2-methyl-5-nitrophenyl)carbamothioyl]-2-[4-(2-methylpropyl)phenyl]propanamide has a molecular weight of 399.52 g/mol, XLogP of 4.72, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-methyl-5-nitrophenyl)carbamothioyl]-2-[4-(2-methylpropyl)phenyl]propanamide is sourced from PubChem (CID 54782537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).