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

C26H32N4O4S — CID 17150233

IUPAC3-butan-2-yloxy-N-[[[4-(cyclohexanecarbonylamino)benzoyl]amino]carbamothioyl]benzamide
SMILESCCC(C)Oc1cccc(C(=O)NC(=S)NNC(=O)c2ccc(NC(=O)C3CCCCC3)cc2)c1
InChIInChI=1S/C26H32N4O4S/c1-3-17(2)34-22-11-7-10-20(16-22)24(32)28-26(35)30-29-25(33)19-12-14-21(15-13-19)27-23(31)18-8-5-4-6-9-18/h7,10-18H,3-6,8-9H2,1-2H3,(H,27,31)(H,29,33)(H2,28,30,32,35)
InChIKeyOGUJCLDWOIDTDJ-UHFFFAOYSA-N
MW496.63 g/mol
LogP4.33
Rot. Bonds7

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

3-butan-2-yloxy-N-[[[4-(cyclohexanecarbonylamino)benzoyl]amino]carbamothioyl]benzamide (PubChem CID 17150233) has the molecular formula C26H32N4O4S and a molecular weight of 496.63 g/mol. Its IUPAC name is 3-butan-2-yloxy-N-[[[4-(cyclohexanecarbonylamino)benzoyl]amino]carbamothioyl]benzamide.

Molecular Properties

Compound Name3-butan-2-yloxy-N-[[[4-(cyclohexanecarbonylamino)benzoyl]amino]carbamothioyl]benzamide
PubChem CID17150233
Molecular FormulaC26H32N4O4S
Molecular Weight496.63 g/mol
Exact Mass496.21
IUPAC Name3-butan-2-yloxy-N-[[[4-(cyclohexanecarbonylamino)benzoyl]amino]carbamothioyl]benzamide
SMILESCCC(C)Oc1cccc(C(=O)NC(=S)NNC(=O)c2ccc(NC(=O)C3CCCCC3)cc2)c1
InChIInChI=1S/C26H32N4O4S/c1-3-17(2)34-22-11-7-10-20(16-22)24(32)28-26(35)30-29-25(33)19-12-14-21(15-13-19)27-23(31)18-8-5-4-6-9-18/h7,10-18H,3-6,8-9H2,1-2H3,(H,27,31)(H,29,33)(H2,28,30,32,35)
InChIKeyOGUJCLDWOIDTDJ-UHFFFAOYSA-N
XLogP4.33
TPSA108.56 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.63
LogP ≤ 54.33
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

3-butan-2-yloxy-N-[[[4-(cyclopropanecarbonylamino)benzoyl]amino]carbamothioyl]benzamide
CID 17150232
4-butan-2-yloxy-N-[[[4-(cyclopropanecarbonylamino)benzoyl]amino]carbamothioyl]benzamide
CID 17141739
N-[[[4-(cyclohexanecarbonylamino)benzoyl]amino]carbamothioyl]-3-(2-ethoxyethoxy)benzamide
CID 17140065
3-[(2S)-butan-2-yl]oxy-N-[[(4-chlorobenzoyl)amino]carbamothioyl]benzamide
CID 40614004
methyl 3-[[[4-(cyclopropanecarbonylamino)benzoyl]amino]carbamothioylcarbamoyl]benzoate
CID 17175803
3-butan-2-yloxy-N-[[4-(2-cyclohexylethoxy)phenyl]carbamothioyl]benzamide
CID 17150169
methyl 4-[[[4-(cyclohexanecarbonylamino)benzoyl]amino]carbamothioylcarbamoyl]benzoate
CID 17178727
3-butan-2-yloxy-N-[[(3,4-dimethoxybenzoyl)amino]carbamothioyl]benzamide
CID 17150253
3-butan-2-yloxy-N-[(4-methylphenyl)carbamothioyl]benzamide
CID 17150017
N-[4-[(2-methylpropanoylcarbamothioylamino)carbamoyl]phenyl]cyclohexanecarboxamide
CID 4924002
N-(benzamidocarbamothioyl)-4-butan-2-yloxybenzamide
CID 17141736
N-[[(3-bromo-4-methoxybenzoyl)amino]carbamothioyl]-3-butan-2-yloxybenzamide
CID 17150222

Frequently Asked Questions

What is the IUPAC name of 3-butan-2-yloxy-N-[[[4-(cyclohexanecarbonylamino)benzoyl]amino]carbamothioyl]benzamide?
The IUPAC name of 3-butan-2-yloxy-N-[[[4-(cyclohexanecarbonylamino)benzoyl]amino]carbamothioyl]benzamide (CID 17150233) is 3-butan-2-yloxy-N-[[[4-(cyclohexanecarbonylamino)benzoyl]amino]carbamothioyl]benzamide.
What is the SMILES notation for 3-butan-2-yloxy-N-[[[4-(cyclohexanecarbonylamino)benzoyl]amino]carbamothioyl]benzamide?
The canonical SMILES for 3-butan-2-yloxy-N-[[[4-(cyclohexanecarbonylamino)benzoyl]amino]carbamothioyl]benzamide is CCC(C)Oc1cccc(C(=O)NC(=S)NNC(=O)c2ccc(NC(=O)C3CCCCC3)cc2)c1.
What is the InChIKey of 3-butan-2-yloxy-N-[[[4-(cyclohexanecarbonylamino)benzoyl]amino]carbamothioyl]benzamide?
The InChIKey is OGUJCLDWOIDTDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32N4O4S/c1-3-17(2)34-22-11-7-10-20(16-22)24(32)28-26(35)30-29-25(33)19-12-14-21(15-13-19)27-23(31)18-8-5-4-6-9-18/h7,10-18H,3-6,8-9H2,1-2H3,(H,27,31)(H,29,33)(H2,28,30,32,35).
What are the key properties of 3-butan-2-yloxy-N-[[[4-(cyclohexanecarbonylamino)benzoyl]amino]carbamothioyl]benzamide?
3-butan-2-yloxy-N-[[[4-(cyclohexanecarbonylamino)benzoyl]amino]carbamothioyl]benzamide has a molecular weight of 496.63 g/mol, XLogP of 4.33, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butan-2-yloxy-N-[[[4-(cyclohexanecarbonylamino)benzoyl]amino]carbamothioyl]benzamide is sourced from PubChem (CID 17150233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).