N-[(2-methoxy-4-nitrophenyl)carbamothioyl]tetradecanamide

C22H35N3O4S — CID 54791153

IUPACN-[(2-methoxy-4-nitrophenyl)carbamothioyl]tetradecanamide
SMILESCCCCCCCCCCCCCC(=O)NC(=S)Nc1ccc([N+](=O)[O-])cc1OC
InChIInChI=1S/C22H35N3O4S/c1-3-4-5-6-7-8-9-10-11-12-13-14-21(26)24-22(30)23-19-16-15-18(25(27)28)17-20(19)29-2/h15-17H,3-14H2,1-2H3,(H2,23,24,26,30)
InChIKeyGNCLOZRCBNMRHW-UHFFFAOYSA-N
MW437.61 g/mol
LogP6.12
Rot. Bonds15

About N-[(2-methoxy-4-nitrophenyl)carbamothioyl]tetradecanamide

N-[(2-methoxy-4-nitrophenyl)carbamothioyl]tetradecanamide (PubChem CID 54791153) has the molecular formula C22H35N3O4S and a molecular weight of 437.61 g/mol. Its IUPAC name is N-[(2-methoxy-4-nitrophenyl)carbamothioyl]tetradecanamide.

Molecular Properties

Compound NameN-[(2-methoxy-4-nitrophenyl)carbamothioyl]tetradecanamide
PubChem CID54791153
Molecular FormulaC22H35N3O4S
Molecular Weight437.61 g/mol
Exact Mass437.23
IUPAC NameN-[(2-methoxy-4-nitrophenyl)carbamothioyl]tetradecanamide
SMILESCCCCCCCCCCCCCC(=O)NC(=S)Nc1ccc([N+](=O)[O-])cc1OC
InChIInChI=1S/C22H35N3O4S/c1-3-4-5-6-7-8-9-10-11-12-13-14-21(26)24-22(30)23-19-16-15-18(25(27)28)17-20(19)29-2/h15-17H,3-14H2,1-2H3,(H2,23,24,26,30)
InChIKeyGNCLOZRCBNMRHW-UHFFFAOYSA-N
XLogP6.12
TPSA93.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.61
LogP ≤ 56.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-methoxy-4-nitrophenyl)octadecanamide
CID 108745127
N-(2-methoxy-4-nitrophenyl)undecanamide
CID 4164516
N-[(2-methyl-4-nitrophenyl)carbamothioyl]heptanamide
CID 54788937
N-[(2,4-dinitrophenyl)carbamothioyl]tetradecanamide
CID 151836057
N-[(2-chloro-5-nitrophenyl)carbamothioyl]dodecanamide
CID 3265866
3-cyclohexyl-N-[(2-methoxy-4-nitrophenyl)carbamothioyl]propanamide
CID 54781777
7-amino-N-(2-methoxy-4-nitrophenyl)heptanamide
CID 43708535
4-butoxy-N-[(2-methoxy-4-nitrophenyl)carbamothioyl]benzamide
CID 2899922
3-[butyl(methyl)amino]-N-(2-methoxy-4-nitrophenyl)propanamide
CID 33403782
N-[2,2,2-trichloro-1-[(2-methoxy-5-nitrophenyl)carbamothioylamino]ethyl]nonanamide
CID 3093600
2-(2,5-dimethylphenoxy)-N-[(2-methoxy-4-nitrophenyl)carbamothioyl]acetamide
CID 19188033
N-[(2-methoxyphenyl)carbamothioyl]pentanamide
CID 19187716

Frequently Asked Questions

What is the IUPAC name of N-[(2-methoxy-4-nitrophenyl)carbamothioyl]tetradecanamide?
The IUPAC name of N-[(2-methoxy-4-nitrophenyl)carbamothioyl]tetradecanamide (CID 54791153) is N-[(2-methoxy-4-nitrophenyl)carbamothioyl]tetradecanamide.
What is the SMILES notation for N-[(2-methoxy-4-nitrophenyl)carbamothioyl]tetradecanamide?
The canonical SMILES for N-[(2-methoxy-4-nitrophenyl)carbamothioyl]tetradecanamide is CCCCCCCCCCCCCC(=O)NC(=S)Nc1ccc([N+](=O)[O-])cc1OC.
What is the InChIKey of N-[(2-methoxy-4-nitrophenyl)carbamothioyl]tetradecanamide?
The InChIKey is GNCLOZRCBNMRHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H35N3O4S/c1-3-4-5-6-7-8-9-10-11-12-13-14-21(26)24-22(30)23-19-16-15-18(25(27)28)17-20(19)29-2/h15-17H,3-14H2,1-2H3,(H2,23,24,26,30).
What are the key properties of N-[(2-methoxy-4-nitrophenyl)carbamothioyl]tetradecanamide?
N-[(2-methoxy-4-nitrophenyl)carbamothioyl]tetradecanamide has a molecular weight of 437.61 g/mol, XLogP of 6.12, 15 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-methoxy-4-nitrophenyl)carbamothioyl]tetradecanamide is sourced from PubChem (CID 54791153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).