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

C23H26N4O4S — CID 17150232

IUPAC3-butan-2-yloxy-N-[[[4-(cyclopropanecarbonylamino)benzoyl]amino]carbamothioyl]benzamide
SMILESCCC(C)Oc1cccc(C(=O)NC(=S)NNC(=O)c2ccc(NC(=O)C3CC3)cc2)c1
InChIInChI=1S/C23H26N4O4S/c1-3-14(2)31-19-6-4-5-17(13-19)21(29)25-23(32)27-26-22(30)16-9-11-18(12-10-16)24-20(28)15-7-8-15/h4-6,9-15H,3,7-8H2,1-2H3,(H,24,28)(H,26,30)(H2,25,27,29,32)
InChIKeyKKGAPXJHEYEGFW-UHFFFAOYSA-N
MW454.55 g/mol
LogP3.16
Rot. Bonds7

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

3-butan-2-yloxy-N-[[[4-(cyclopropanecarbonylamino)benzoyl]amino]carbamothioyl]benzamide (PubChem CID 17150232) has the molecular formula C23H26N4O4S and a molecular weight of 454.55 g/mol. Its IUPAC name is 3-butan-2-yloxy-N-[[[4-(cyclopropanecarbonylamino)benzoyl]amino]carbamothioyl]benzamide.

Molecular Properties

Compound Name3-butan-2-yloxy-N-[[[4-(cyclopropanecarbonylamino)benzoyl]amino]carbamothioyl]benzamide
PubChem CID17150232
Molecular FormulaC23H26N4O4S
Molecular Weight454.55 g/mol
Exact Mass454.17
IUPAC Name3-butan-2-yloxy-N-[[[4-(cyclopropanecarbonylamino)benzoyl]amino]carbamothioyl]benzamide
SMILESCCC(C)Oc1cccc(C(=O)NC(=S)NNC(=O)c2ccc(NC(=O)C3CC3)cc2)c1
InChIInChI=1S/C23H26N4O4S/c1-3-14(2)31-19-6-4-5-17(13-19)21(29)25-23(32)27-26-22(30)16-9-11-18(12-10-16)24-20(28)15-7-8-15/h4-6,9-15H,3,7-8H2,1-2H3,(H,24,28)(H,26,30)(H2,25,27,29,32)
InChIKeyKKGAPXJHEYEGFW-UHFFFAOYSA-N
XLogP3.16
TPSA108.56 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.55
LogP ≤ 53.16
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-(cyclohexanecarbonylamino)benzoyl]amino]carbamothioyl]benzamide
CID 17150233
4-butan-2-yloxy-N-[[[4-(cyclopropanecarbonylamino)benzoyl]amino]carbamothioyl]benzamide
CID 17141739
3-[(2S)-butan-2-yl]oxy-N-[[(4-chlorobenzoyl)amino]carbamothioyl]benzamide
CID 40614004
methyl 3-[[[4-(cyclopropanecarbonylamino)benzoyl]amino]carbamothioylcarbamoyl]benzoate
CID 17175803
N-[[[4-(cyclohexanecarbonylamino)benzoyl]amino]carbamothioyl]-3-(2-ethoxyethoxy)benzamide
CID 17140065
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-(benzamidocarbamothioyl)-4-butan-2-yloxybenzamide
CID 17141736
N-[[(3-bromo-4-methoxybenzoyl)amino]carbamothioyl]-3-butan-2-yloxybenzamide
CID 17150222
N-[[[4-(cyclopropanecarbonylamino)benzoyl]amino]carbamothioyl]-4-hexoxybenzamide
CID 4934640
4-butan-2-yloxy-N-[[3-(cyclopropanecarbonylamino)-2-methylphenyl]carbamothioyl]benzamide
CID 46761650
3-butan-2-yloxy-N-[[(2-phenylacetyl)amino]carbamothioyl]benzamide
CID 17150207

Frequently Asked Questions

What is the IUPAC name of 3-butan-2-yloxy-N-[[[4-(cyclopropanecarbonylamino)benzoyl]amino]carbamothioyl]benzamide?
The IUPAC name of 3-butan-2-yloxy-N-[[[4-(cyclopropanecarbonylamino)benzoyl]amino]carbamothioyl]benzamide (CID 17150232) is 3-butan-2-yloxy-N-[[[4-(cyclopropanecarbonylamino)benzoyl]amino]carbamothioyl]benzamide.
What is the SMILES notation for 3-butan-2-yloxy-N-[[[4-(cyclopropanecarbonylamino)benzoyl]amino]carbamothioyl]benzamide?
The canonical SMILES for 3-butan-2-yloxy-N-[[[4-(cyclopropanecarbonylamino)benzoyl]amino]carbamothioyl]benzamide is CCC(C)Oc1cccc(C(=O)NC(=S)NNC(=O)c2ccc(NC(=O)C3CC3)cc2)c1.
What is the InChIKey of 3-butan-2-yloxy-N-[[[4-(cyclopropanecarbonylamino)benzoyl]amino]carbamothioyl]benzamide?
The InChIKey is KKGAPXJHEYEGFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N4O4S/c1-3-14(2)31-19-6-4-5-17(13-19)21(29)25-23(32)27-26-22(30)16-9-11-18(12-10-16)24-20(28)15-7-8-15/h4-6,9-15H,3,7-8H2,1-2H3,(H,24,28)(H,26,30)(H2,25,27,29,32).
What are the key properties of 3-butan-2-yloxy-N-[[[4-(cyclopropanecarbonylamino)benzoyl]amino]carbamothioyl]benzamide?
3-butan-2-yloxy-N-[[[4-(cyclopropanecarbonylamino)benzoyl]amino]carbamothioyl]benzamide has a molecular weight of 454.55 g/mol, XLogP of 3.16, 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-(cyclopropanecarbonylamino)benzoyl]amino]carbamothioyl]benzamide is sourced from PubChem (CID 17150232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).