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

C23H26N4O4S — CID 17141739

IUPAC4-butan-2-yloxy-N-[[[4-(cyclopropanecarbonylamino)benzoyl]amino]carbamothioyl]benzamide
SMILESCCC(C)Oc1ccc(C(=O)NC(=S)NNC(=O)c2ccc(NC(=O)C3CC3)cc2)cc1
InChIInChI=1S/C23H26N4O4S/c1-3-14(2)31-19-12-8-16(9-13-19)21(29)25-23(32)27-26-22(30)17-6-10-18(11-7-17)24-20(28)15-4-5-15/h6-15H,3-5H2,1-2H3,(H,24,28)(H,26,30)(H2,25,27,29,32)
InChIKeyDCNANTYNLZVDTD-UHFFFAOYSA-N
MW454.55 g/mol
LogP3.16
Rot. Bonds7

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

4-butan-2-yloxy-N-[[[4-(cyclopropanecarbonylamino)benzoyl]amino]carbamothioyl]benzamide (PubChem CID 17141739) has the molecular formula C23H26N4O4S and a molecular weight of 454.55 g/mol. Its IUPAC name is 4-butan-2-yloxy-N-[[[4-(cyclopropanecarbonylamino)benzoyl]amino]carbamothioyl]benzamide.

Molecular Properties

Compound Name4-butan-2-yloxy-N-[[[4-(cyclopropanecarbonylamino)benzoyl]amino]carbamothioyl]benzamide
PubChem CID17141739
Molecular FormulaC23H26N4O4S
Molecular Weight454.55 g/mol
Exact Mass454.17
IUPAC Name4-butan-2-yloxy-N-[[[4-(cyclopropanecarbonylamino)benzoyl]amino]carbamothioyl]benzamide
SMILESCCC(C)Oc1ccc(C(=O)NC(=S)NNC(=O)c2ccc(NC(=O)C3CC3)cc2)cc1
InChIInChI=1S/C23H26N4O4S/c1-3-14(2)31-19-12-8-16(9-13-19)21(29)25-23(32)27-26-22(30)17-6-10-18(11-7-17)24-20(28)15-4-5-15/h6-15H,3-5H2,1-2H3,(H,24,28)(H,26,30)(H2,25,27,29,32)
InChIKeyDCNANTYNLZVDTD-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-(cyclopropanecarbonylamino)benzoyl]amino]carbamothioyl]benzamide
CID 17150232
3-butan-2-yloxy-N-[[[4-(cyclohexanecarbonylamino)benzoyl]amino]carbamothioyl]benzamide
CID 17150233
N-(benzamidocarbamothioyl)-4-butan-2-yloxybenzamide
CID 17141736
N-[[[4-(cyclopropanecarbonylamino)benzoyl]amino]carbamothioyl]-4-hexoxybenzamide
CID 4934640
N-[(4-butan-2-yloxyphenyl)carbamothioyl]-4-propan-2-yloxybenzamide
CID 17160769
4-butan-2-yloxy-N-[[3-(cyclopropanecarbonylamino)-2-methylphenyl]carbamothioyl]benzamide
CID 46761650
4-butan-2-yloxy-N-[(4-ethoxyphenyl)carbamothioyl]benzamide
CID 17141486
methyl 4-[[[4-(cyclohexanecarbonylamino)benzoyl]amino]carbamothioylcarbamoyl]benzoate
CID 17178727
4-butan-2-yloxy-N-[[(4-phenylmethoxybenzoyl)amino]carbamothioyl]benzamide
CID 17141775
3-bromo-4-butoxy-N-[[[4-(cyclopropanecarbonylamino)benzoyl]amino]carbamothioyl]benzamide
CID 4956224
methyl 3-[[[4-(cyclopropanecarbonylamino)benzoyl]amino]carbamothioylcarbamoyl]benzoate
CID 17175803
N-[4-[(2-methylpropanoylcarbamothioylamino)carbamoyl]phenyl]cyclohexanecarboxamide
CID 4924002

Frequently Asked Questions

What is the IUPAC name of 4-butan-2-yloxy-N-[[[4-(cyclopropanecarbonylamino)benzoyl]amino]carbamothioyl]benzamide?
The IUPAC name of 4-butan-2-yloxy-N-[[[4-(cyclopropanecarbonylamino)benzoyl]amino]carbamothioyl]benzamide (CID 17141739) is 4-butan-2-yloxy-N-[[[4-(cyclopropanecarbonylamino)benzoyl]amino]carbamothioyl]benzamide.
What is the SMILES notation for 4-butan-2-yloxy-N-[[[4-(cyclopropanecarbonylamino)benzoyl]amino]carbamothioyl]benzamide?
The canonical SMILES for 4-butan-2-yloxy-N-[[[4-(cyclopropanecarbonylamino)benzoyl]amino]carbamothioyl]benzamide is CCC(C)Oc1ccc(C(=O)NC(=S)NNC(=O)c2ccc(NC(=O)C3CC3)cc2)cc1.
What is the InChIKey of 4-butan-2-yloxy-N-[[[4-(cyclopropanecarbonylamino)benzoyl]amino]carbamothioyl]benzamide?
The InChIKey is DCNANTYNLZVDTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N4O4S/c1-3-14(2)31-19-12-8-16(9-13-19)21(29)25-23(32)27-26-22(30)17-6-10-18(11-7-17)24-20(28)15-4-5-15/h6-15H,3-5H2,1-2H3,(H,24,28)(H,26,30)(H2,25,27,29,32).
What are the key properties of 4-butan-2-yloxy-N-[[[4-(cyclopropanecarbonylamino)benzoyl]amino]carbamothioyl]benzamide?
4-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 4-butan-2-yloxy-N-[[[4-(cyclopropanecarbonylamino)benzoyl]amino]carbamothioyl]benzamide is sourced from PubChem (CID 17141739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).