4-butan-2-yloxy-N-[[4-(oxolan-2-ylmethoxy)phenyl]carbamothioyl]benzamide

C23H28N2O4S — CID 17141640

IUPAC4-butan-2-yloxy-N-[[4-(oxolan-2-ylmethoxy)phenyl]carbamothioyl]benzamide
SMILESCCC(C)Oc1ccc(C(=O)NC(=S)Nc2ccc(OCC3CCCO3)cc2)cc1
InChIInChI=1S/C23H28N2O4S/c1-3-16(2)29-20-10-6-17(7-11-20)22(26)25-23(30)24-18-8-12-19(13-9-18)28-15-21-5-4-14-27-21/h6-13,16,21H,3-5,14-15H2,1-2H3,(H2,24,25,26,30)
InChIKeyCKDRFUIKUOVUAT-UHFFFAOYSA-N
MW428.55 g/mol
LogP4.55
Rot. Bonds8

About 4-butan-2-yloxy-N-[[4-(oxolan-2-ylmethoxy)phenyl]carbamothioyl]benzamide

4-butan-2-yloxy-N-[[4-(oxolan-2-ylmethoxy)phenyl]carbamothioyl]benzamide (PubChem CID 17141640) has the molecular formula C23H28N2O4S and a molecular weight of 428.55 g/mol. Its IUPAC name is 4-butan-2-yloxy-N-[[4-(oxolan-2-ylmethoxy)phenyl]carbamothioyl]benzamide.

Molecular Properties

Compound Name4-butan-2-yloxy-N-[[4-(oxolan-2-ylmethoxy)phenyl]carbamothioyl]benzamide
PubChem CID17141640
Molecular FormulaC23H28N2O4S
Molecular Weight428.55 g/mol
Exact Mass428.18
IUPAC Name4-butan-2-yloxy-N-[[4-(oxolan-2-ylmethoxy)phenyl]carbamothioyl]benzamide
SMILESCCC(C)Oc1ccc(C(=O)NC(=S)Nc2ccc(OCC3CCCO3)cc2)cc1
InChIInChI=1S/C23H28N2O4S/c1-3-16(2)29-20-10-6-17(7-11-20)22(26)25-23(30)24-18-8-12-19(13-9-18)28-15-21-5-4-14-27-21/h6-13,16,21H,3-5,14-15H2,1-2H3,(H2,24,25,26,30)
InChIKeyCKDRFUIKUOVUAT-UHFFFAOYSA-N
XLogP4.55
TPSA68.82 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.55
LogP ≤ 54.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

methyl 4-[[4-(oxolan-2-ylmethoxy)phenyl]carbamothioylcarbamoyl]benzoate
CID 17178607
4-chloro-N-[[4-(oxolan-2-ylmethoxy)phenyl]carbamothioyl]benzamide
CID 4958006
N-[[4-(oxolan-2-ylmethoxy)phenyl]carbamothioyl]-4-phenylbenzamide
CID 4958001
4-butan-2-yloxy-N-[(4-ethoxyphenyl)carbamothioyl]benzamide
CID 17141486
3-butan-2-yloxy-N-[4-(oxolan-2-ylmethoxy)phenyl]benzamide
CID 17149811
3-bromo-4-methyl-N-[[4-(oxolan-2-ylmethoxy)phenyl]carbamothioyl]benzamide
CID 4958031
2,2-dimethyl-N-[[4-[[(2S)-oxolan-2-yl]methoxy]phenyl]carbamothioyl]propanamide
CID 8544018
3,4,5-trimethoxy-N-[[4-(oxolan-2-ylmethoxy)phenyl]carbamothioyl]benzamide
CID 4958021
N-[[4-(oxolan-2-ylmethoxy)phenyl]carbamothioyl]cyclopropanecarboxamide
CID 4958027
N-[(4-butan-2-yloxyphenyl)carbamothioyl]-4-propan-2-yloxybenzamide
CID 17160769
N-[[4-[[(2R)-oxolan-2-yl]methoxy]phenyl]carbamothioyl]pentanamide
CID 8543982
4-butan-2-yloxy-N-[[4-(2-phenoxyethoxy)phenyl]carbamothioyl]benzamide
CID 17141641

Frequently Asked Questions

What is the IUPAC name of 4-butan-2-yloxy-N-[[4-(oxolan-2-ylmethoxy)phenyl]carbamothioyl]benzamide?
The IUPAC name of 4-butan-2-yloxy-N-[[4-(oxolan-2-ylmethoxy)phenyl]carbamothioyl]benzamide (CID 17141640) is 4-butan-2-yloxy-N-[[4-(oxolan-2-ylmethoxy)phenyl]carbamothioyl]benzamide.
What is the SMILES notation for 4-butan-2-yloxy-N-[[4-(oxolan-2-ylmethoxy)phenyl]carbamothioyl]benzamide?
The canonical SMILES for 4-butan-2-yloxy-N-[[4-(oxolan-2-ylmethoxy)phenyl]carbamothioyl]benzamide is CCC(C)Oc1ccc(C(=O)NC(=S)Nc2ccc(OCC3CCCO3)cc2)cc1.
What is the InChIKey of 4-butan-2-yloxy-N-[[4-(oxolan-2-ylmethoxy)phenyl]carbamothioyl]benzamide?
The InChIKey is CKDRFUIKUOVUAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N2O4S/c1-3-16(2)29-20-10-6-17(7-11-20)22(26)25-23(30)24-18-8-12-19(13-9-18)28-15-21-5-4-14-27-21/h6-13,16,21H,3-5,14-15H2,1-2H3,(H2,24,25,26,30).
What are the key properties of 4-butan-2-yloxy-N-[[4-(oxolan-2-ylmethoxy)phenyl]carbamothioyl]benzamide?
4-butan-2-yloxy-N-[[4-(oxolan-2-ylmethoxy)phenyl]carbamothioyl]benzamide has a molecular weight of 428.55 g/mol, XLogP of 4.55, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butan-2-yloxy-N-[[4-(oxolan-2-ylmethoxy)phenyl]carbamothioyl]benzamide is sourced from PubChem (CID 17141640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).