N-[[[4-(cyclohexanecarbonylamino)benzoyl]amino]carbamothioyl]-3-(2-ethoxyethoxy)benzamide

C26H32N4O5S — CID 17140065

IUPACN-[[[4-(cyclohexanecarbonylamino)benzoyl]amino]carbamothioyl]-3-(2-ethoxyethoxy)benzamide
SMILESCCOCCOc1cccc(C(=O)NC(=S)NNC(=O)c2ccc(NC(=O)C3CCCCC3)cc2)c1
InChIInChI=1S/C26H32N4O5S/c1-2-34-15-16-35-22-10-6-9-20(17-22)24(32)28-26(36)30-29-25(33)19-11-13-21(14-12-19)27-23(31)18-7-4-3-5-8-18/h6,9-14,17-18H,2-5,7-8,15-16H2,1H3,(H,27,31)(H,29,33)(H2,28,30,32,36)
InChIKeyPXQICJPGAJBLLR-UHFFFAOYSA-N
MW512.63 g/mol
LogP3.57
Rot. Bonds9

About N-[[[4-(cyclohexanecarbonylamino)benzoyl]amino]carbamothioyl]-3-(2-ethoxyethoxy)benzamide

N-[[[4-(cyclohexanecarbonylamino)benzoyl]amino]carbamothioyl]-3-(2-ethoxyethoxy)benzamide (PubChem CID 17140065) has the molecular formula C26H32N4O5S and a molecular weight of 512.63 g/mol. Its IUPAC name is N-[[[4-(cyclohexanecarbonylamino)benzoyl]amino]carbamothioyl]-3-(2-ethoxyethoxy)benzamide.

Molecular Properties

Compound NameN-[[[4-(cyclohexanecarbonylamino)benzoyl]amino]carbamothioyl]-3-(2-ethoxyethoxy)benzamide
PubChem CID17140065
Molecular FormulaC26H32N4O5S
Molecular Weight512.63 g/mol
Exact Mass512.21
IUPAC NameN-[[[4-(cyclohexanecarbonylamino)benzoyl]amino]carbamothioyl]-3-(2-ethoxyethoxy)benzamide
SMILESCCOCCOc1cccc(C(=O)NC(=S)NNC(=O)c2ccc(NC(=O)C3CCCCC3)cc2)c1
InChIInChI=1S/C26H32N4O5S/c1-2-34-15-16-35-22-10-6-9-20(17-22)24(32)28-26(36)30-29-25(33)19-11-13-21(14-12-19)27-23(31)18-7-4-3-5-8-18/h6,9-14,17-18H,2-5,7-8,15-16H2,1H3,(H,27,31)(H,29,33)(H2,28,30,32,36)
InChIKeyPXQICJPGAJBLLR-UHFFFAOYSA-N
XLogP3.57
TPSA117.79 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.63
LogP ≤ 53.57
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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

3-butan-2-yloxy-N-[[[4-(cyclohexanecarbonylamino)benzoyl]amino]carbamothioyl]benzamide
CID 17150233
N-[[4-(azepane-1-carbonyl)phenyl]carbamothioyl]-3-(2-ethoxyethoxy)benzamide
CID 17199402
3-butan-2-yloxy-N-[[[4-(cyclopropanecarbonylamino)benzoyl]amino]carbamothioyl]benzamide
CID 17150232
3-(2-ethoxyethoxy)-N-[(4-methoxyphenyl)carbamothioyl]benzamide
CID 17139837
4-(2-ethoxyethoxy)-N-[[(3-methylbenzoyl)amino]carbamothioyl]benzamide
CID 17113056
methyl 3-[[[4-(cyclopropanecarbonylamino)benzoyl]amino]carbamothioylcarbamoyl]benzoate
CID 17175803
N-[[[4-(cyclopropanecarbonylamino)benzoyl]amino]carbamothioyl]-4-hexoxybenzamide
CID 4934640
methyl 4-[[[4-(cyclohexanecarbonylamino)benzoyl]amino]carbamothioylcarbamoyl]benzoate
CID 17178727
3-(2-ethoxyethoxy)-N-[[3-(2-methoxyethoxy)phenyl]carbamothioyl]benzamide
CID 17170062
3-(2-ethoxyethoxy)-N-[[(2-methylbenzoyl)amino]carbamothioyl]benzamide
CID 17140024
N-[[[4-[(4-tert-butylbenzoyl)amino]benzoyl]amino]carbamothioyl]-3-ethoxybenzamide
CID 4957827
N-[[[4-(cyclohexanecarbonylamino)benzoyl]amino]carbamothioyl]-2-propoxybenzamide
CID 4949391

Frequently Asked Questions

What is the IUPAC name of N-[[[4-(cyclohexanecarbonylamino)benzoyl]amino]carbamothioyl]-3-(2-ethoxyethoxy)benzamide?
The IUPAC name of N-[[[4-(cyclohexanecarbonylamino)benzoyl]amino]carbamothioyl]-3-(2-ethoxyethoxy)benzamide (CID 17140065) is N-[[[4-(cyclohexanecarbonylamino)benzoyl]amino]carbamothioyl]-3-(2-ethoxyethoxy)benzamide.
What is the SMILES notation for N-[[[4-(cyclohexanecarbonylamino)benzoyl]amino]carbamothioyl]-3-(2-ethoxyethoxy)benzamide?
The canonical SMILES for N-[[[4-(cyclohexanecarbonylamino)benzoyl]amino]carbamothioyl]-3-(2-ethoxyethoxy)benzamide is CCOCCOc1cccc(C(=O)NC(=S)NNC(=O)c2ccc(NC(=O)C3CCCCC3)cc2)c1.
What is the InChIKey of N-[[[4-(cyclohexanecarbonylamino)benzoyl]amino]carbamothioyl]-3-(2-ethoxyethoxy)benzamide?
The InChIKey is PXQICJPGAJBLLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32N4O5S/c1-2-34-15-16-35-22-10-6-9-20(17-22)24(32)28-26(36)30-29-25(33)19-11-13-21(14-12-19)27-23(31)18-7-4-3-5-8-18/h6,9-14,17-18H,2-5,7-8,15-16H2,1H3,(H,27,31)(H,29,33)(H2,28,30,32,36).
What are the key properties of N-[[[4-(cyclohexanecarbonylamino)benzoyl]amino]carbamothioyl]-3-(2-ethoxyethoxy)benzamide?
N-[[[4-(cyclohexanecarbonylamino)benzoyl]amino]carbamothioyl]-3-(2-ethoxyethoxy)benzamide has a molecular weight of 512.63 g/mol, XLogP of 3.57, 9 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]-3-(2-ethoxyethoxy)benzamide is sourced from PubChem (CID 17140065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).