N-[[[4-(cyclohexanecarbonylamino)benzoyl]amino]carbamothioyl]-2-nitrobenzamide

C22H23N5O5S — CID 3484479

IUPACN-[[[4-(cyclohexanecarbonylamino)benzoyl]amino]carbamothioyl]-2-nitrobenzamide
SMILESO=C(NNC(=S)NC(=O)c1ccccc1[N+](=O)[O-])c1ccc(NC(=O)C2CCCCC2)cc1
InChIInChI=1S/C22H23N5O5S/c28-19(14-6-2-1-3-7-14)23-16-12-10-15(11-13-16)20(29)25-26-22(33)24-21(30)17-8-4-5-9-18(17)27(31)32/h4-5,8-14H,1-3,6-7H2,(H,23,28)(H,25,29)(H2,24,26,30,33)
InChIKeyIAOMKENYJUJKRK-UHFFFAOYSA-N
MW469.52 g/mol
LogP3.06
Rot. Bonds5

About N-[[[4-(cyclohexanecarbonylamino)benzoyl]amino]carbamothioyl]-2-nitrobenzamide

N-[[[4-(cyclohexanecarbonylamino)benzoyl]amino]carbamothioyl]-2-nitrobenzamide (PubChem CID 3484479) has the molecular formula C22H23N5O5S and a molecular weight of 469.52 g/mol. Its IUPAC name is N-[[[4-(cyclohexanecarbonylamino)benzoyl]amino]carbamothioyl]-2-nitrobenzamide.

Molecular Properties

Compound NameN-[[[4-(cyclohexanecarbonylamino)benzoyl]amino]carbamothioyl]-2-nitrobenzamide
PubChem CID3484479
Molecular FormulaC22H23N5O5S
Molecular Weight469.52 g/mol
Exact Mass469.14
IUPAC NameN-[[[4-(cyclohexanecarbonylamino)benzoyl]amino]carbamothioyl]-2-nitrobenzamide
SMILESO=C(NNC(=S)NC(=O)c1ccccc1[N+](=O)[O-])c1ccc(NC(=O)C2CCCCC2)cc1
InChIInChI=1S/C22H23N5O5S/c28-19(14-6-2-1-3-7-14)23-16-12-10-15(11-13-16)20(29)25-26-22(33)24-21(30)17-8-4-5-9-18(17)27(31)32/h4-5,8-14H,1-3,6-7H2,(H,23,28)(H,25,29)(H2,24,26,30,33)
InChIKeyIAOMKENYJUJKRK-UHFFFAOYSA-N
XLogP3.06
TPSA142.47 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.52
LogP ≤ 53.06
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'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

2-chloro-N-[[[4-(cyclopropanecarbonylamino)benzoyl]amino]carbamothioyl]benzamide
CID 3542789
N-[[[4-[(4-tert-butylbenzoyl)amino]benzoyl]amino]carbamothioyl]-2-nitrobenzamide
CID 3484789
N-[[4-(azepane-1-carbonyl)phenyl]carbamothioyl]-2-nitrobenzamide
CID 17199291
methyl 4-[[[4-(cyclohexanecarbonylamino)benzoyl]amino]carbamothioylcarbamoyl]benzoate
CID 17178727
2-nitro-N-[[(2-nitrobenzoyl)carbamothioylamino]carbamothioyl]benzamide
CID 11981700
N-[4-[[[2-(2-nitrophenoxy)acetyl]amino]carbamoyl]phenyl]cyclohexanecarboxamide
CID 4931286
N-[[[4-(cyclohexanecarbonylamino)benzoyl]amino]carbamothioyl]-2-propoxybenzamide
CID 4949391
N-[4-[(2-methylpropanoylcarbamothioylamino)carbamoyl]phenyl]cyclohexanecarboxamide
CID 4924002
N-[4-[[3-(2-chlorophenyl)prop-2-enoylcarbamothioylamino]carbamoyl]phenyl]cyclohexanecarboxamide
CID 4510040
N-[2-[2-(2-nitrobenzoyl)hydrazinyl]-2-oxoethyl]cyclohexanecarboxamide
CID 4925375
N-[4-[(3-cyclohexylpropanoylcarbamothioylamino)carbamoyl]phenyl]cyclopropanecarboxamide
CID 4934825
methyl 4-[[[4-(cyclohexanecarbonylamino)benzoyl]amino]carbamoyl]benzoate
CID 17178384

Frequently Asked Questions

What is the IUPAC name of N-[[[4-(cyclohexanecarbonylamino)benzoyl]amino]carbamothioyl]-2-nitrobenzamide?
The IUPAC name of N-[[[4-(cyclohexanecarbonylamino)benzoyl]amino]carbamothioyl]-2-nitrobenzamide (CID 3484479) is N-[[[4-(cyclohexanecarbonylamino)benzoyl]amino]carbamothioyl]-2-nitrobenzamide.
What is the SMILES notation for N-[[[4-(cyclohexanecarbonylamino)benzoyl]amino]carbamothioyl]-2-nitrobenzamide?
The canonical SMILES for N-[[[4-(cyclohexanecarbonylamino)benzoyl]amino]carbamothioyl]-2-nitrobenzamide is O=C(NNC(=S)NC(=O)c1ccccc1[N+](=O)[O-])c1ccc(NC(=O)C2CCCCC2)cc1.
What is the InChIKey of N-[[[4-(cyclohexanecarbonylamino)benzoyl]amino]carbamothioyl]-2-nitrobenzamide?
The InChIKey is IAOMKENYJUJKRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N5O5S/c28-19(14-6-2-1-3-7-14)23-16-12-10-15(11-13-16)20(29)25-26-22(33)24-21(30)17-8-4-5-9-18(17)27(31)32/h4-5,8-14H,1-3,6-7H2,(H,23,28)(H,25,29)(H2,24,26,30,33).
What are the key properties of N-[[[4-(cyclohexanecarbonylamino)benzoyl]amino]carbamothioyl]-2-nitrobenzamide?
N-[[[4-(cyclohexanecarbonylamino)benzoyl]amino]carbamothioyl]-2-nitrobenzamide has a molecular weight of 469.52 g/mol, XLogP of 3.06, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[[4-(cyclohexanecarbonylamino)benzoyl]amino]carbamothioyl]-2-nitrobenzamide is sourced from PubChem (CID 3484479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).