N-[[3-methoxy-4-(3-methylbutoxy)phenyl]methylcarbamothioyl]-3-propan-2-yloxybenzamide

C24H32N2O4S — CID 54776885

IUPACN-[[3-methoxy-4-(3-methylbutoxy)phenyl]methylcarbamothioyl]-3-propan-2-yloxybenzamide
SMILESCOc1cc(CNC(=S)NC(=O)c2cccc(OC(C)C)c2)ccc1OCCC(C)C
InChIInChI=1S/C24H32N2O4S/c1-16(2)11-12-29-21-10-9-18(13-22(21)28-5)15-25-24(31)26-23(27)19-7-6-8-20(14-19)30-17(3)4/h6-10,13-14,16-17H,11-12,15H2,1-5H3,(H2,25,26,27,31)
InChIKeyFNWYYBGQXQBZTJ-UHFFFAOYSA-N
MW444.60 g/mol
LogP4.71
Rot. Bonds10

About N-[[3-methoxy-4-(3-methylbutoxy)phenyl]methylcarbamothioyl]-3-propan-2-yloxybenzamide

N-[[3-methoxy-4-(3-methylbutoxy)phenyl]methylcarbamothioyl]-3-propan-2-yloxybenzamide (PubChem CID 54776885) has the molecular formula C24H32N2O4S and a molecular weight of 444.60 g/mol. Its IUPAC name is N-[[3-methoxy-4-(3-methylbutoxy)phenyl]methylcarbamothioyl]-3-propan-2-yloxybenzamide.

Molecular Properties

Compound NameN-[[3-methoxy-4-(3-methylbutoxy)phenyl]methylcarbamothioyl]-3-propan-2-yloxybenzamide
PubChem CID54776885
Molecular FormulaC24H32N2O4S
Molecular Weight444.60 g/mol
Exact Mass444.21
IUPAC NameN-[[3-methoxy-4-(3-methylbutoxy)phenyl]methylcarbamothioyl]-3-propan-2-yloxybenzamide
SMILESCOc1cc(CNC(=S)NC(=O)c2cccc(OC(C)C)c2)ccc1OCCC(C)C
InChIInChI=1S/C24H32N2O4S/c1-16(2)11-12-29-21-10-9-18(13-22(21)28-5)15-25-24(31)26-23(27)19-7-6-8-20(14-19)30-17(3)4/h6-10,13-14,16-17H,11-12,15H2,1-5H3,(H2,25,26,27,31)
InChIKeyFNWYYBGQXQBZTJ-UHFFFAOYSA-N
XLogP4.71
TPSA68.82 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.60
LogP ≤ 54.71
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

N-[(3-methoxy-4-propoxyphenyl)methylcarbamothioyl]-3-(3-methylbutoxy)benzamide
CID 54777242
3-(3-methylbutoxy)-N-[(4-propan-2-yloxyphenyl)methylcarbamothioyl]benzamide
CID 43911263
3,4,5-trimethoxy-N-[[3-methoxy-4-(3-methylbutoxy)phenyl]methylcarbamothioyl]benzamide
CID 54776880
4-tert-butyl-N-[[3-methoxy-4-(3-methylbutoxy)phenyl]methylcarbamothioyl]benzamide
CID 54776796
N-[[3-methoxy-4-(3-methylbutoxy)phenyl]methylcarbamothioyl]-4-(2-phenylethoxy)benzamide
CID 54776867
N-[[3-methoxy-4-(3-methylbutoxy)phenyl]methyl]-3-propoxybenzamide
CID 54776757
N-[[3-methoxy-4-(3-methylbutoxy)phenyl]methyl]-2-(3-methoxyphenyl)acetamide
CID 55713345
3-(3-methylbutoxy)-N-[(3-propan-2-yloxyphenyl)carbamothioyl]benzamide
CID 17154914
4-(difluoromethoxy)-3-methoxy-N-[[3-methoxy-4-(3-methylbutoxy)phenyl]methyl]benzamide
CID 55713768
3,4,5-trimethoxy-N-[(4-propan-2-yloxyphenyl)methylcarbamothioyl]benzamide
CID 43911196
N-[[3-methoxy-4-(3-methylbutoxy)phenyl]methyl]-2-phenylacetamide
CID 54776536
N-(2-hydroxypropylcarbamothioyl)-3-(3-methylbutoxy)benzamide
CID 17161969

Frequently Asked Questions

What is the IUPAC name of N-[[3-methoxy-4-(3-methylbutoxy)phenyl]methylcarbamothioyl]-3-propan-2-yloxybenzamide?
The IUPAC name of N-[[3-methoxy-4-(3-methylbutoxy)phenyl]methylcarbamothioyl]-3-propan-2-yloxybenzamide (CID 54776885) is N-[[3-methoxy-4-(3-methylbutoxy)phenyl]methylcarbamothioyl]-3-propan-2-yloxybenzamide.
What is the SMILES notation for N-[[3-methoxy-4-(3-methylbutoxy)phenyl]methylcarbamothioyl]-3-propan-2-yloxybenzamide?
The canonical SMILES for N-[[3-methoxy-4-(3-methylbutoxy)phenyl]methylcarbamothioyl]-3-propan-2-yloxybenzamide is COc1cc(CNC(=S)NC(=O)c2cccc(OC(C)C)c2)ccc1OCCC(C)C.
What is the InChIKey of N-[[3-methoxy-4-(3-methylbutoxy)phenyl]methylcarbamothioyl]-3-propan-2-yloxybenzamide?
The InChIKey is FNWYYBGQXQBZTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32N2O4S/c1-16(2)11-12-29-21-10-9-18(13-22(21)28-5)15-25-24(31)26-23(27)19-7-6-8-20(14-19)30-17(3)4/h6-10,13-14,16-17H,11-12,15H2,1-5H3,(H2,25,26,27,31).
What are the key properties of N-[[3-methoxy-4-(3-methylbutoxy)phenyl]methylcarbamothioyl]-3-propan-2-yloxybenzamide?
N-[[3-methoxy-4-(3-methylbutoxy)phenyl]methylcarbamothioyl]-3-propan-2-yloxybenzamide has a molecular weight of 444.60 g/mol, XLogP of 4.71, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-methoxy-4-(3-methylbutoxy)phenyl]methylcarbamothioyl]-3-propan-2-yloxybenzamide is sourced from PubChem (CID 54776885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).