N-[(2,4-dinitrophenyl)carbamothioyl]tetradecanamide

C21H32N4O5S — CID 151836057

IUPACN-[(2,4-dinitrophenyl)carbamothioyl]tetradecanamide
SMILESCCCCCCCCCCCCCC(=O)NC(=S)Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]
InChIInChI=1S/C21H32N4O5S/c1-2-3-4-5-6-7-8-9-10-11-12-13-20(26)23-21(31)22-18-15-14-17(24(27)28)16-19(18)25(29)30/h14-16H,2-13H2,1H3,(H2,22,23,26,31)
InChIKeySFRHLGDQQSPVGC-UHFFFAOYSA-N
MW452.58 g/mol
LogP6.02
Rot. Bonds15

About N-[(2,4-dinitrophenyl)carbamothioyl]tetradecanamide

N-[(2,4-dinitrophenyl)carbamothioyl]tetradecanamide (PubChem CID 151836057) has the molecular formula C21H32N4O5S and a molecular weight of 452.58 g/mol. Its IUPAC name is N-[(2,4-dinitrophenyl)carbamothioyl]tetradecanamide.

Molecular Properties

Compound NameN-[(2,4-dinitrophenyl)carbamothioyl]tetradecanamide
PubChem CID151836057
Molecular FormulaC21H32N4O5S
Molecular Weight452.58 g/mol
Exact Mass452.21
IUPAC NameN-[(2,4-dinitrophenyl)carbamothioyl]tetradecanamide
SMILESCCCCCCCCCCCCCC(=O)NC(=S)Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]
InChIInChI=1S/C21H32N4O5S/c1-2-3-4-5-6-7-8-9-10-11-12-13-20(26)23-21(31)22-18-15-14-17(24(27)28)16-19(18)25(29)30/h14-16H,2-13H2,1H3,(H2,22,23,26,31)
InChIKeySFRHLGDQQSPVGC-UHFFFAOYSA-N
XLogP6.02
TPSA127.41 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.58
LogP ≤ 56.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-[(2,4-dinitrophenyl)carbamothioyl]tetradecanamide 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-[(2-methyl-4-nitrophenyl)carbamothioyl]heptanamide
CID 54788937
N-[(2-methoxy-4-nitrophenyl)carbamothioyl]tetradecanamide
CID 54791153
N-[(2-chloro-5-nitrophenyl)carbamothioyl]dodecanamide
CID 3265866
N-(2-methoxy-4-nitrophenyl)octadecanamide
CID 108745127
N-(2-methoxy-4-nitrophenyl)undecanamide
CID 4164516
N-(2-chloro-4-nitrophenyl)heptanamide
CID 3321854
N-[(2,4-dimethylphenyl)carbamothioyl]heptanamide
CID 54789192
propyl 4-[(2-hydroxy-4-nitrophenyl)carbamothioylamino]-4-oxobutanoate
CID 4933504
2-(heptanoylamino)-4-nitrobenzoic acid
CID 63110783
4-nitro-N-octadecanoylbenzamide
CID 102032095
N-[(4-nitrophenyl)carbamothioyl]butanamide
CID 3383116
N-(4-nitrophenyl)hexadecanamide
CID 14087849

Frequently Asked Questions

What is the IUPAC name of N-[(2,4-dinitrophenyl)carbamothioyl]tetradecanamide?
The IUPAC name of N-[(2,4-dinitrophenyl)carbamothioyl]tetradecanamide (CID 151836057) is N-[(2,4-dinitrophenyl)carbamothioyl]tetradecanamide.
What is the SMILES notation for N-[(2,4-dinitrophenyl)carbamothioyl]tetradecanamide?
The canonical SMILES for N-[(2,4-dinitrophenyl)carbamothioyl]tetradecanamide is CCCCCCCCCCCCCC(=O)NC(=S)Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-].
What is the InChIKey of N-[(2,4-dinitrophenyl)carbamothioyl]tetradecanamide?
The InChIKey is SFRHLGDQQSPVGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32N4O5S/c1-2-3-4-5-6-7-8-9-10-11-12-13-20(26)23-21(31)22-18-15-14-17(24(27)28)16-19(18)25(29)30/h14-16H,2-13H2,1H3,(H2,22,23,26,31).
What are the key properties of N-[(2,4-dinitrophenyl)carbamothioyl]tetradecanamide?
N-[(2,4-dinitrophenyl)carbamothioyl]tetradecanamide has a molecular weight of 452.58 g/mol, XLogP of 6.02, 15 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2,4-dinitrophenyl)carbamothioyl]tetradecanamide is sourced from PubChem (CID 151836057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).