N-cyclohexyl-4-[(4-heptoxybenzoyl)carbamothioylamino]benzamide

C28H37N3O3S — CID 43878562

IUPACN-cyclohexyl-4-[(4-heptoxybenzoyl)carbamothioylamino]benzamide
SMILESCCCCCCCOc1ccc(C(=O)NC(=S)Nc2ccc(C(=O)NC3CCCCC3)cc2)cc1
InChIInChI=1S/C28H37N3O3S/c1-2-3-4-5-9-20-34-25-18-14-22(15-19-25)27(33)31-28(35)30-24-16-12-21(13-17-24)26(32)29-23-10-7-6-8-11-23/h12-19,23H,2-11,20H2,1H3,(H,29,32)(H2,30,31,33,35)
InChIKeyXOPYYJGJWXNYJT-UHFFFAOYSA-N
MW495.69 g/mol
LogP6.23
Rot. Bonds11

About N-cyclohexyl-4-[(4-heptoxybenzoyl)carbamothioylamino]benzamide

N-cyclohexyl-4-[(4-heptoxybenzoyl)carbamothioylamino]benzamide (PubChem CID 43878562) has the molecular formula C28H37N3O3S and a molecular weight of 495.69 g/mol. Its IUPAC name is N-cyclohexyl-4-[(4-heptoxybenzoyl)carbamothioylamino]benzamide.

Molecular Properties

Compound NameN-cyclohexyl-4-[(4-heptoxybenzoyl)carbamothioylamino]benzamide
PubChem CID43878562
Molecular FormulaC28H37N3O3S
Molecular Weight495.69 g/mol
Exact Mass495.26
IUPAC NameN-cyclohexyl-4-[(4-heptoxybenzoyl)carbamothioylamino]benzamide
SMILESCCCCCCCOc1ccc(C(=O)NC(=S)Nc2ccc(C(=O)NC3CCCCC3)cc2)cc1
InChIInChI=1S/C28H37N3O3S/c1-2-3-4-5-9-20-34-25-18-14-22(15-19-25)27(33)31-28(35)30-24-16-12-21(13-17-24)26(32)29-23-10-7-6-8-11-23/h12-19,23H,2-11,20H2,1H3,(H,29,32)(H2,30,31,33,35)
InChIKeyXOPYYJGJWXNYJT-UHFFFAOYSA-N
XLogP6.23
TPSA79.46 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.69
LogP ≤ 56.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

N-[(4-heptoxyphenyl)carbamothioyl]-4-hexoxybenzamide
CID 4951656
N-cyclohexyl-2-[(4-hexoxybenzoyl)carbamothioylamino]benzamide
CID 4934066
N-[[4-(cyclohexylcarbamoyl)phenyl]carbamothioyl]-2-pentoxybenzamide
CID 28587927
N-cyclohexyl-4-[[4-(2-phenylethoxy)benzoyl]carbamothioylamino]benzamide
CID 28587936
4-[(4-hexoxybenzoyl)carbamothioylamino]benzamide
CID 4933896
N-cyclohexyl-4-[[2-(4-hexoxyanilino)acetyl]amino]benzamide
CID 54820151
N-[[4-(2-ethoxyethoxy)phenyl]carbamothioyl]-4-heptoxybenzamide
CID 17130764
N-[(4-cyanophenyl)carbamothioyl]-4-hexoxybenzamide
CID 4933897
N-[[4-(butanoylamino)phenyl]carbamothioyl]-4-hexoxybenzamide
CID 17202757
N-[(4-iodophenyl)carbamothioyl]-4-pentoxybenzamide
CID 4935594
4-[(4-butoxybenzoyl)carbamothioylamino]-N-methylbenzamide
CID 28642930
ethyl 4-[(4-heptoxybenzoyl)carbamothioylamino]benzoate
CID 4950878

Frequently Asked Questions

What is the IUPAC name of N-cyclohexyl-4-[(4-heptoxybenzoyl)carbamothioylamino]benzamide?
The IUPAC name of N-cyclohexyl-4-[(4-heptoxybenzoyl)carbamothioylamino]benzamide (CID 43878562) is N-cyclohexyl-4-[(4-heptoxybenzoyl)carbamothioylamino]benzamide.
What is the SMILES notation for N-cyclohexyl-4-[(4-heptoxybenzoyl)carbamothioylamino]benzamide?
The canonical SMILES for N-cyclohexyl-4-[(4-heptoxybenzoyl)carbamothioylamino]benzamide is CCCCCCCOc1ccc(C(=O)NC(=S)Nc2ccc(C(=O)NC3CCCCC3)cc2)cc1.
What is the InChIKey of N-cyclohexyl-4-[(4-heptoxybenzoyl)carbamothioylamino]benzamide?
The InChIKey is XOPYYJGJWXNYJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H37N3O3S/c1-2-3-4-5-9-20-34-25-18-14-22(15-19-25)27(33)31-28(35)30-24-16-12-21(13-17-24)26(32)29-23-10-7-6-8-11-23/h12-19,23H,2-11,20H2,1H3,(H,29,32)(H2,30,31,33,35).
What are the key properties of N-cyclohexyl-4-[(4-heptoxybenzoyl)carbamothioylamino]benzamide?
N-cyclohexyl-4-[(4-heptoxybenzoyl)carbamothioylamino]benzamide has a molecular weight of 495.69 g/mol, XLogP of 6.23, 11 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclohexyl-4-[(4-heptoxybenzoyl)carbamothioylamino]benzamide is sourced from PubChem (CID 43878562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).