N-[(4-chloro-2-nitrophenyl)carbamothioyl]-4-hexoxybenzamide

C20H22ClN3O4S — CID 4934201

IUPACN-[(4-chloro-2-nitrophenyl)carbamothioyl]-4-hexoxybenzamide
SMILESCCCCCCOc1ccc(C(=O)NC(=S)Nc2ccc(Cl)cc2[N+](=O)[O-])cc1
InChIInChI=1S/C20H22ClN3O4S/c1-2-3-4-5-12-28-16-9-6-14(7-10-16)19(25)23-20(29)22-17-11-8-15(21)13-18(17)24(26)27/h6-11,13H,2-5,12H2,1H3,(H2,22,23,25,29)
InChIKeyQJELABCSHQPJPQ-UHFFFAOYSA-N
MW435.93 g/mol
LogP5.33
Rot. Bonds9

About N-[(4-chloro-2-nitrophenyl)carbamothioyl]-4-hexoxybenzamide

N-[(4-chloro-2-nitrophenyl)carbamothioyl]-4-hexoxybenzamide (PubChem CID 4934201) has the molecular formula C20H22ClN3O4S and a molecular weight of 435.93 g/mol. Its IUPAC name is N-[(4-chloro-2-nitrophenyl)carbamothioyl]-4-hexoxybenzamide.

Molecular Properties

Compound NameN-[(4-chloro-2-nitrophenyl)carbamothioyl]-4-hexoxybenzamide
PubChem CID4934201
Molecular FormulaC20H22ClN3O4S
Molecular Weight435.93 g/mol
Exact Mass435.10
IUPAC NameN-[(4-chloro-2-nitrophenyl)carbamothioyl]-4-hexoxybenzamide
SMILESCCCCCCOc1ccc(C(=O)NC(=S)Nc2ccc(Cl)cc2[N+](=O)[O-])cc1
InChIInChI=1S/C20H22ClN3O4S/c1-2-3-4-5-12-28-16-9-6-14(7-10-16)19(25)23-20(29)22-17-11-8-15(21)13-18(17)24(26)27/h6-11,13H,2-5,12H2,1H3,(H2,22,23,25,29)
InChIKeyQJELABCSHQPJPQ-UHFFFAOYSA-N
XLogP5.33
TPSA93.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.93
LogP ≤ 55.33
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

4-butoxy-N-[(4-methyl-2-nitrophenyl)carbamothioyl]benzamide
CID 4016108
3-bromo-4-butoxy-N-[(4-chloro-2-nitrophenyl)carbamothioyl]benzamide
CID 4956152
N-[(4-chloro-2-nitrophenyl)carbamothioyl]benzamide
CID 4948406
3-butoxy-N-[(4-methoxy-2-nitrophenyl)carbamothioyl]benzamide
CID 2927063
N-[(2-methoxy-5-nitrophenyl)carbamothioyl]-4-pentoxybenzamide
CID 4935632
4-butoxy-N-[(2-methoxy-4-nitrophenyl)carbamothioyl]benzamide
CID 2899922
N-[[(4-chlorobenzoyl)amino]carbamothioyl]-4-heptoxybenzamide
CID 4951050
4-chloro-N-[(4-methyl-2-nitrophenyl)carbamothioyl]benzamide
CID 2893548
N-[(2,3-dichlorophenyl)carbamothioyl]-4-hexoxybenzamide
CID 4934038
N-[(4-heptoxyphenyl)carbamothioyl]-4-hexoxybenzamide
CID 4951656
3-chloro-N-[(4-chloro-2-nitrophenyl)carbamothioyl]benzamide
CID 4948464
4-heptoxy-N-[[(2-nitrobenzoyl)amino]carbamothioyl]benzamide
CID 4951043

Frequently Asked Questions

What is the IUPAC name of N-[(4-chloro-2-nitrophenyl)carbamothioyl]-4-hexoxybenzamide?
The IUPAC name of N-[(4-chloro-2-nitrophenyl)carbamothioyl]-4-hexoxybenzamide (CID 4934201) is N-[(4-chloro-2-nitrophenyl)carbamothioyl]-4-hexoxybenzamide.
What is the SMILES notation for N-[(4-chloro-2-nitrophenyl)carbamothioyl]-4-hexoxybenzamide?
The canonical SMILES for N-[(4-chloro-2-nitrophenyl)carbamothioyl]-4-hexoxybenzamide is CCCCCCOc1ccc(C(=O)NC(=S)Nc2ccc(Cl)cc2[N+](=O)[O-])cc1.
What is the InChIKey of N-[(4-chloro-2-nitrophenyl)carbamothioyl]-4-hexoxybenzamide?
The InChIKey is QJELABCSHQPJPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22ClN3O4S/c1-2-3-4-5-12-28-16-9-6-14(7-10-16)19(25)23-20(29)22-17-11-8-15(21)13-18(17)24(26)27/h6-11,13H,2-5,12H2,1H3,(H2,22,23,25,29).
What are the key properties of N-[(4-chloro-2-nitrophenyl)carbamothioyl]-4-hexoxybenzamide?
N-[(4-chloro-2-nitrophenyl)carbamothioyl]-4-hexoxybenzamide has a molecular weight of 435.93 g/mol, XLogP of 5.33, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-chloro-2-nitrophenyl)carbamothioyl]-4-hexoxybenzamide is sourced from PubChem (CID 4934201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).