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

C25H30N4O4S — CID 4949391

IUPACN-[[[4-(cyclohexanecarbonylamino)benzoyl]amino]carbamothioyl]-2-propoxybenzamide
SMILESCCCOc1ccccc1C(=O)NC(=S)NNC(=O)c1ccc(NC(=O)C2CCCCC2)cc1
InChIInChI=1S/C25H30N4O4S/c1-2-16-33-21-11-7-6-10-20(21)24(32)27-25(34)29-28-23(31)18-12-14-19(15-13-18)26-22(30)17-8-4-3-5-9-17/h6-7,10-15,17H,2-5,8-9,16H2,1H3,(H,26,30)(H,28,31)(H2,27,29,32,34)
InChIKeyFQBWREOTIJPJPW-UHFFFAOYSA-N
MW482.61 g/mol
LogP3.94
Rot. Bonds7

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

N-[[[4-(cyclohexanecarbonylamino)benzoyl]amino]carbamothioyl]-2-propoxybenzamide (PubChem CID 4949391) has the molecular formula C25H30N4O4S and a molecular weight of 482.61 g/mol. Its IUPAC name is N-[[[4-(cyclohexanecarbonylamino)benzoyl]amino]carbamothioyl]-2-propoxybenzamide.

Molecular Properties

Compound NameN-[[[4-(cyclohexanecarbonylamino)benzoyl]amino]carbamothioyl]-2-propoxybenzamide
PubChem CID4949391
Molecular FormulaC25H30N4O4S
Molecular Weight482.61 g/mol
Exact Mass482.20
IUPAC NameN-[[[4-(cyclohexanecarbonylamino)benzoyl]amino]carbamothioyl]-2-propoxybenzamide
SMILESCCCOc1ccccc1C(=O)NC(=S)NNC(=O)c1ccc(NC(=O)C2CCCCC2)cc1
InChIInChI=1S/C25H30N4O4S/c1-2-16-33-21-11-7-6-10-20(21)24(32)27-25(34)29-28-23(31)18-12-14-19(15-13-18)26-22(30)17-8-4-3-5-9-17/h6-7,10-15,17H,2-5,8-9,16H2,1H3,(H,26,30)(H,28,31)(H2,27,29,32,34)
InChIKeyFQBWREOTIJPJPW-UHFFFAOYSA-N
XLogP3.94
TPSA108.56 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.61
LogP ≤ 53.94
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

N-[[4-(cyclohexylcarbamoyl)phenyl]carbamothioyl]-2-pentoxybenzamide
CID 28587927
N-[4-[[[2-(2-methoxyphenoxy)acetyl]carbamothioylamino]carbamoyl]phenyl]cyclohexanecarboxamide
CID 4506581
N-[[[4-(butanoylamino)benzoyl]amino]carbamothioyl]-2-pentoxybenzamide
CID 4947354
N-[[4-(cyclohexylcarbamoyl)phenyl]carbamothioyl]-2-(2-methoxyethoxy)benzamide
CID 28587947
2-chloro-N-[[[4-(cyclopropanecarbonylamino)benzoyl]amino]carbamothioyl]benzamide
CID 3542789
N-[[[4-(cyclohexanecarbonylamino)benzoyl]amino]carbamothioyl]-2-nitrobenzamide
CID 3484479
methyl 4-[[[4-(cyclohexanecarbonylamino)benzoyl]amino]carbamothioylcarbamoyl]benzoate
CID 17178727
2-chloro-N-[[(2-propoxybenzoyl)amino]carbamothioyl]benzamide
CID 4931749
2-(2-phenoxyethoxy)-N-[[[4-(propanoylamino)benzoyl]amino]carbamothioyl]benzamide
CID 4954751
N-cyclohexyl-2-[(2-propoxybenzoyl)carbamothioylamino]benzamide
CID 4948735
3-bromo-N-[[[4-(cyclohexanecarbonylamino)benzoyl]amino]carbamothioyl]-4-(2-phenylethoxy)benzamide
CID 17073185
3-bromo-4-butoxy-N-[[[4-(cyclopropanecarbonylamino)benzoyl]amino]carbamothioyl]benzamide
CID 4956224

Frequently Asked Questions

What is the IUPAC name of N-[[[4-(cyclohexanecarbonylamino)benzoyl]amino]carbamothioyl]-2-propoxybenzamide?
The IUPAC name of N-[[[4-(cyclohexanecarbonylamino)benzoyl]amino]carbamothioyl]-2-propoxybenzamide (CID 4949391) is N-[[[4-(cyclohexanecarbonylamino)benzoyl]amino]carbamothioyl]-2-propoxybenzamide.
What is the SMILES notation for N-[[[4-(cyclohexanecarbonylamino)benzoyl]amino]carbamothioyl]-2-propoxybenzamide?
The canonical SMILES for N-[[[4-(cyclohexanecarbonylamino)benzoyl]amino]carbamothioyl]-2-propoxybenzamide is CCCOc1ccccc1C(=O)NC(=S)NNC(=O)c1ccc(NC(=O)C2CCCCC2)cc1.
What is the InChIKey of N-[[[4-(cyclohexanecarbonylamino)benzoyl]amino]carbamothioyl]-2-propoxybenzamide?
The InChIKey is FQBWREOTIJPJPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N4O4S/c1-2-16-33-21-11-7-6-10-20(21)24(32)27-25(34)29-28-23(31)18-12-14-19(15-13-18)26-22(30)17-8-4-3-5-9-17/h6-7,10-15,17H,2-5,8-9,16H2,1H3,(H,26,30)(H,28,31)(H2,27,29,32,34).
What are the key properties of N-[[[4-(cyclohexanecarbonylamino)benzoyl]amino]carbamothioyl]-2-propoxybenzamide?
N-[[[4-(cyclohexanecarbonylamino)benzoyl]amino]carbamothioyl]-2-propoxybenzamide has a molecular weight of 482.61 g/mol, XLogP of 3.94, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[[4-(cyclohexanecarbonylamino)benzoyl]amino]carbamothioyl]-2-propoxybenzamide is sourced from PubChem (CID 4949391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).