N-[(4-hexoxyphenyl)carbamothioyl]-2-nitrobenzamide

C20H23N3O4S — CID 4939449

IUPACN-[(4-hexoxyphenyl)carbamothioyl]-2-nitrobenzamide
SMILESCCCCCCOc1ccc(NC(=S)NC(=O)c2ccccc2[N+](=O)[O-])cc1
InChIInChI=1S/C20H23N3O4S/c1-2-3-4-7-14-27-16-12-10-15(11-13-16)21-20(28)22-19(24)17-8-5-6-9-18(17)23(25)26/h5-6,8-13H,2-4,7,14H2,1H3,(H2,21,22,24,28)
InChIKeyLSMNBDWRYMVQAI-UHFFFAOYSA-N
MW401.49 g/mol
LogP4.68
Rot. Bonds9

About N-[(4-hexoxyphenyl)carbamothioyl]-2-nitrobenzamide

N-[(4-hexoxyphenyl)carbamothioyl]-2-nitrobenzamide (PubChem CID 4939449) has the molecular formula C20H23N3O4S and a molecular weight of 401.49 g/mol. Its IUPAC name is N-[(4-hexoxyphenyl)carbamothioyl]-2-nitrobenzamide.

Molecular Properties

Compound NameN-[(4-hexoxyphenyl)carbamothioyl]-2-nitrobenzamide
PubChem CID4939449
Molecular FormulaC20H23N3O4S
Molecular Weight401.49 g/mol
Exact Mass401.14
IUPAC NameN-[(4-hexoxyphenyl)carbamothioyl]-2-nitrobenzamide
SMILESCCCCCCOc1ccc(NC(=S)NC(=O)c2ccccc2[N+](=O)[O-])cc1
InChIInChI=1S/C20H23N3O4S/c1-2-3-4-7-14-27-16-12-10-15(11-13-16)21-20(28)22-19(24)17-8-5-6-9-18(17)23(25)26/h5-6,8-13H,2-4,7,14H2,1H3,(H2,21,22,24,28)
InChIKeyLSMNBDWRYMVQAI-UHFFFAOYSA-N
XLogP4.68
TPSA93.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.49
LogP ≤ 54.68
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-[(4-ethoxyphenyl)carbamothioyl]-2-nitrobenzamide
CID 882509
4-heptoxy-N-[[(2-nitrobenzoyl)amino]carbamothioyl]benzamide
CID 4951043
N-[(4-heptoxyphenyl)carbamothioyl]-2-pentoxybenzamide
CID 4951666
N-[(4-butoxyphenyl)carbamothioyl]-2-pentoxybenzamide
CID 4947260
N-[(4-hexoxyphenyl)carbamothioyl]-2-propoxybenzamide
CID 4948875
N-[(4-hexoxyphenyl)carbamothioyl]-3-nitrobenzamide
CID 4939479
2-nitro-N-[(4-propan-2-yloxyphenyl)carbamothioyl]benzamide
CID 17339969
N-[(4-heptoxyphenyl)carbamothioyl]-4-hexoxybenzamide
CID 4951656
N-[[(2-nitrobenzoyl)amino]carbamothioyl]-2-pentoxybenzamide
CID 4947300
N-(heptylcarbamothioyl)-2-nitrobenzamide
CID 3498577
2-hexoxy-N-[[4-(3-phenylpropoxy)phenyl]carbamothioyl]benzamide
CID 17130333
N-[(4-heptoxyphenyl)carbamothioyl]-2-(3-methylbutoxy)benzamide
CID 4951664

Frequently Asked Questions

What is the IUPAC name of N-[(4-hexoxyphenyl)carbamothioyl]-2-nitrobenzamide?
The IUPAC name of N-[(4-hexoxyphenyl)carbamothioyl]-2-nitrobenzamide (CID 4939449) is N-[(4-hexoxyphenyl)carbamothioyl]-2-nitrobenzamide.
What is the SMILES notation for N-[(4-hexoxyphenyl)carbamothioyl]-2-nitrobenzamide?
The canonical SMILES for N-[(4-hexoxyphenyl)carbamothioyl]-2-nitrobenzamide is CCCCCCOc1ccc(NC(=S)NC(=O)c2ccccc2[N+](=O)[O-])cc1.
What is the InChIKey of N-[(4-hexoxyphenyl)carbamothioyl]-2-nitrobenzamide?
The InChIKey is LSMNBDWRYMVQAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N3O4S/c1-2-3-4-7-14-27-16-12-10-15(11-13-16)21-20(28)22-19(24)17-8-5-6-9-18(17)23(25)26/h5-6,8-13H,2-4,7,14H2,1H3,(H2,21,22,24,28).
What are the key properties of N-[(4-hexoxyphenyl)carbamothioyl]-2-nitrobenzamide?
N-[(4-hexoxyphenyl)carbamothioyl]-2-nitrobenzamide has a molecular weight of 401.49 g/mol, XLogP of 4.68, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-hexoxyphenyl)carbamothioyl]-2-nitrobenzamide is sourced from PubChem (CID 4939449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).