2-chloro-N-cyclohexyl-5-[[4-(2-ethoxyethoxy)benzoyl]carbamothioylamino]benzamide

C25H30ClN3O4S — CID 17188787

IUPAC2-chloro-N-cyclohexyl-5-[[4-(2-ethoxyethoxy)benzoyl]carbamothioylamino]benzamide
SMILESCCOCCOc1ccc(C(=O)NC(=S)Nc2ccc(Cl)c(C(=O)NC3CCCCC3)c2)cc1
InChIInChI=1S/C25H30ClN3O4S/c1-2-32-14-15-33-20-11-8-17(9-12-20)23(30)29-25(34)28-19-10-13-22(26)21(16-19)24(31)27-18-6-4-3-5-7-18/h8-13,16,18H,2-7,14-15H2,1H3,(H,27,31)(H2,28,29,30,34)
InChIKeyMMFOHDOBBPUBRL-UHFFFAOYSA-N
MW504.05 g/mol
LogP4.94
Rot. Bonds9

About 2-chloro-N-cyclohexyl-5-[[4-(2-ethoxyethoxy)benzoyl]carbamothioylamino]benzamide

2-chloro-N-cyclohexyl-5-[[4-(2-ethoxyethoxy)benzoyl]carbamothioylamino]benzamide (PubChem CID 17188787) has the molecular formula C25H30ClN3O4S and a molecular weight of 504.05 g/mol. Its IUPAC name is 2-chloro-N-cyclohexyl-5-[[4-(2-ethoxyethoxy)benzoyl]carbamothioylamino]benzamide.

Molecular Properties

Compound Name2-chloro-N-cyclohexyl-5-[[4-(2-ethoxyethoxy)benzoyl]carbamothioylamino]benzamide
PubChem CID17188787
Molecular FormulaC25H30ClN3O4S
Molecular Weight504.05 g/mol
Exact Mass503.16
IUPAC Name2-chloro-N-cyclohexyl-5-[[4-(2-ethoxyethoxy)benzoyl]carbamothioylamino]benzamide
SMILESCCOCCOc1ccc(C(=O)NC(=S)Nc2ccc(Cl)c(C(=O)NC3CCCCC3)c2)cc1
InChIInChI=1S/C25H30ClN3O4S/c1-2-32-14-15-33-20-11-8-17(9-12-20)23(30)29-25(34)28-19-10-13-22(26)21(16-19)24(31)27-18-6-4-3-5-7-18/h8-13,16,18H,2-7,14-15H2,1H3,(H,27,31)(H2,28,29,30,34)
InChIKeyMMFOHDOBBPUBRL-UHFFFAOYSA-N
XLogP4.94
TPSA88.69 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.05
LogP ≤ 54.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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-(cyclohexylcarbamothioyl)-4-(2-ethoxyethoxy)benzamide
CID 17112920
2-chloro-N-cyclohexyl-5-[(4-propan-2-ylbenzoyl)carbamothioylamino]benzamide
CID 17188800
2-chloro-N-cyclohexyl-5-[[2-[4-(2-ethoxyethoxy)anilino]-2-oxoethyl]amino]benzamide
CID 54833128
2-chloro-N-cyclohexyl-5-[[4-(2-phenoxyethoxy)benzoyl]amino]benzamide
CID 17188518
3-bromo-N-[[4-chloro-3-(cyclohexylcarbamoyl)phenyl]carbamothioyl]-4-propoxybenzamide
CID 17188768
N-[[4-(2-ethoxyethoxy)phenyl]carbamothioyl]-4-(2-methoxyethoxy)benzamide
CID 17130787
N-cyclohexyl-4-[(4-heptoxybenzoyl)carbamothioylamino]benzamide
CID 43878562
3-bromo-N-[[4-chloro-3-(cyclohexylcarbamoyl)phenyl]carbamothioyl]-4-methoxybenzamide
CID 17188702
2-chloro-N-cyclohexyl-5-[[2-(4-methoxyphenyl)acetyl]carbamothioylamino]benzamide
CID 17188698
2-chloro-N-cyclohexyl-5-[(2-propoxybenzoyl)carbamothioylamino]benzamide
CID 17188749
N-(cyclopentylcarbamothioyl)-4-(2-methoxyethoxy)benzamide
CID 17353863
2-chloro-N-cyclohexyl-5-[[4-(2-phenylethoxy)benzoyl]amino]benzamide
CID 17188525

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-cyclohexyl-5-[[4-(2-ethoxyethoxy)benzoyl]carbamothioylamino]benzamide?
The IUPAC name of 2-chloro-N-cyclohexyl-5-[[4-(2-ethoxyethoxy)benzoyl]carbamothioylamino]benzamide (CID 17188787) is 2-chloro-N-cyclohexyl-5-[[4-(2-ethoxyethoxy)benzoyl]carbamothioylamino]benzamide.
What is the SMILES notation for 2-chloro-N-cyclohexyl-5-[[4-(2-ethoxyethoxy)benzoyl]carbamothioylamino]benzamide?
The canonical SMILES for 2-chloro-N-cyclohexyl-5-[[4-(2-ethoxyethoxy)benzoyl]carbamothioylamino]benzamide is CCOCCOc1ccc(C(=O)NC(=S)Nc2ccc(Cl)c(C(=O)NC3CCCCC3)c2)cc1.
What is the InChIKey of 2-chloro-N-cyclohexyl-5-[[4-(2-ethoxyethoxy)benzoyl]carbamothioylamino]benzamide?
The InChIKey is MMFOHDOBBPUBRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30ClN3O4S/c1-2-32-14-15-33-20-11-8-17(9-12-20)23(30)29-25(34)28-19-10-13-22(26)21(16-19)24(31)27-18-6-4-3-5-7-18/h8-13,16,18H,2-7,14-15H2,1H3,(H,27,31)(H2,28,29,30,34).
What are the key properties of 2-chloro-N-cyclohexyl-5-[[4-(2-ethoxyethoxy)benzoyl]carbamothioylamino]benzamide?
2-chloro-N-cyclohexyl-5-[[4-(2-ethoxyethoxy)benzoyl]carbamothioylamino]benzamide has a molecular weight of 504.05 g/mol, XLogP of 4.94, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-cyclohexyl-5-[[4-(2-ethoxyethoxy)benzoyl]carbamothioylamino]benzamide is sourced from PubChem (CID 17188787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).