N-[(2-methyl-4-nitrophenyl)carbamothioyl]heptanamide

C15H21N3O3S — CID 54788937

IUPACN-[(2-methyl-4-nitrophenyl)carbamothioyl]heptanamide
SMILESCCCCCCC(=O)NC(=S)Nc1ccc([N+](=O)[O-])cc1C
InChIInChI=1S/C15H21N3O3S/c1-3-4-5-6-7-14(19)17-15(22)16-13-9-8-12(18(20)21)10-11(13)2/h8-10H,3-7H2,1-2H3,(H2,16,17,19,22)
InChIKeyAIDWYFCMNWXFDH-UHFFFAOYSA-N
MW323.42 g/mol
LogP3.69
Rot. Bonds7

About N-[(2-methyl-4-nitrophenyl)carbamothioyl]heptanamide

N-[(2-methyl-4-nitrophenyl)carbamothioyl]heptanamide (PubChem CID 54788937) has the molecular formula C15H21N3O3S and a molecular weight of 323.42 g/mol. Its IUPAC name is N-[(2-methyl-4-nitrophenyl)carbamothioyl]heptanamide.

Molecular Properties

Compound NameN-[(2-methyl-4-nitrophenyl)carbamothioyl]heptanamide
PubChem CID54788937
Molecular FormulaC15H21N3O3S
Molecular Weight323.42 g/mol
Exact Mass323.13
IUPAC NameN-[(2-methyl-4-nitrophenyl)carbamothioyl]heptanamide
SMILESCCCCCCC(=O)NC(=S)Nc1ccc([N+](=O)[O-])cc1C
InChIInChI=1S/C15H21N3O3S/c1-3-4-5-6-7-14(19)17-15(22)16-13-9-8-12(18(20)21)10-11(13)2/h8-10H,3-7H2,1-2H3,(H2,16,17,19,22)
InChIKeyAIDWYFCMNWXFDH-UHFFFAOYSA-N
XLogP3.69
TPSA84.27 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.42
LogP ≤ 53.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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'}

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Related Compounds

N-[(2,4-dinitrophenyl)carbamothioyl]tetradecanamide
CID 151836057
N-[(2-methoxy-4-nitrophenyl)carbamothioyl]tetradecanamide
CID 54791153
N-[(2-chloro-5-nitrophenyl)carbamothioyl]dodecanamide
CID 3265866
N-[(2,4-dimethylphenyl)carbamothioyl]heptanamide
CID 54789192
1-ethyl-3-(2-methyl-4-nitrophenyl)thiourea
CID 4930179
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-methyl-4-nitrophenyl)carbamothioyl]-3-(4-methylphenyl)prop-2-enamide
CID 3956085
2-(4-chlorophenoxy)-N-[(2-methyl-4-nitrophenyl)carbamothioyl]acetamide
CID 4632526
N-[(2-methyl-4-nitrophenyl)carbamothioyl]-2-(3-methylphenoxy)acetamide
CID 4634805
(2-methyl-4-nitrophenyl)thiourea
CID 3723044

Frequently Asked Questions

What is the IUPAC name of N-[(2-methyl-4-nitrophenyl)carbamothioyl]heptanamide?
The IUPAC name of N-[(2-methyl-4-nitrophenyl)carbamothioyl]heptanamide (CID 54788937) is N-[(2-methyl-4-nitrophenyl)carbamothioyl]heptanamide.
What is the SMILES notation for N-[(2-methyl-4-nitrophenyl)carbamothioyl]heptanamide?
The canonical SMILES for N-[(2-methyl-4-nitrophenyl)carbamothioyl]heptanamide is CCCCCCC(=O)NC(=S)Nc1ccc([N+](=O)[O-])cc1C.
What is the InChIKey of N-[(2-methyl-4-nitrophenyl)carbamothioyl]heptanamide?
The InChIKey is AIDWYFCMNWXFDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N3O3S/c1-3-4-5-6-7-14(19)17-15(22)16-13-9-8-12(18(20)21)10-11(13)2/h8-10H,3-7H2,1-2H3,(H2,16,17,19,22).
What are the key properties of N-[(2-methyl-4-nitrophenyl)carbamothioyl]heptanamide?
N-[(2-methyl-4-nitrophenyl)carbamothioyl]heptanamide has a molecular weight of 323.42 g/mol, XLogP of 3.69, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-methyl-4-nitrophenyl)carbamothioyl]heptanamide is sourced from PubChem (CID 54788937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).