N-[(3-methoxy-4-propoxyphenyl)methylcarbamothioyl]-3-(3-methylbutoxy)benzamide

C24H32N2O4S — CID 54777242

IUPACN-[(3-methoxy-4-propoxyphenyl)methylcarbamothioyl]-3-(3-methylbutoxy)benzamide
SMILESCCCOc1ccc(CNC(=S)NC(=O)c2cccc(OCCC(C)C)c2)cc1OC
InChIInChI=1S/C24H32N2O4S/c1-5-12-30-21-10-9-18(14-22(21)28-4)16-25-24(31)26-23(27)19-7-6-8-20(15-19)29-13-11-17(2)3/h6-10,14-15,17H,5,11-13,16H2,1-4H3,(H2,25,26,27,31)
InChIKeyGJBRINKBYBLLIN-UHFFFAOYSA-N
MW444.60 g/mol
LogP4.71
Rot. Bonds11

About N-[(3-methoxy-4-propoxyphenyl)methylcarbamothioyl]-3-(3-methylbutoxy)benzamide

N-[(3-methoxy-4-propoxyphenyl)methylcarbamothioyl]-3-(3-methylbutoxy)benzamide (PubChem CID 54777242) has the molecular formula C24H32N2O4S and a molecular weight of 444.60 g/mol. Its IUPAC name is N-[(3-methoxy-4-propoxyphenyl)methylcarbamothioyl]-3-(3-methylbutoxy)benzamide.

Molecular Properties

Compound NameN-[(3-methoxy-4-propoxyphenyl)methylcarbamothioyl]-3-(3-methylbutoxy)benzamide
PubChem CID54777242
Molecular FormulaC24H32N2O4S
Molecular Weight444.60 g/mol
Exact Mass444.21
IUPAC NameN-[(3-methoxy-4-propoxyphenyl)methylcarbamothioyl]-3-(3-methylbutoxy)benzamide
SMILESCCCOc1ccc(CNC(=S)NC(=O)c2cccc(OCCC(C)C)c2)cc1OC
InChIInChI=1S/C24H32N2O4S/c1-5-12-30-21-10-9-18(14-22(21)28-4)16-25-24(31)26-23(27)19-7-6-8-20(15-19)29-13-11-17(2)3/h6-10,14-15,17H,5,11-13,16H2,1-4H3,(H2,25,26,27,31)
InChIKeyGJBRINKBYBLLIN-UHFFFAOYSA-N
XLogP4.71
TPSA68.82 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
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-(3-methylbutoxy)phenyl]methylcarbamothioyl]-3-propan-2-yloxybenzamide
CID 54776885
N-[[3-methoxy-4-(3-methylbutoxy)phenyl]methyl]-3-propoxybenzamide
CID 54776757
3,4,5-trimethoxy-N-[[3-methoxy-4-(3-methylbutoxy)phenyl]methylcarbamothioyl]benzamide
CID 54776880
N-[[3-methoxy-4-(3-methylbutoxy)phenyl]methylcarbamothioyl]-4-(2-phenylethoxy)benzamide
CID 54776867
4-tert-butyl-N-[[3-methoxy-4-(3-methylbutoxy)phenyl]methylcarbamothioyl]benzamide
CID 54776796
3-(3-methylbutoxy)-N-[(4-propan-2-yloxyphenyl)methylcarbamothioyl]benzamide
CID 43911263
4-hexoxy-N-[(3-methoxy-4-propoxyphenyl)methylcarbamothioyl]benzamide
CID 54777257
N-[[4-(3-methylbutoxy)phenyl]carbamothioyl]-3-propoxybenzamide
CID 4960395
3-iodo-N-[(3-methoxy-4-propoxyphenyl)methylcarbamothioyl]-4-methylbenzamide
CID 54777175
N-(2-hydroxypropylcarbamothioyl)-3-(3-methylbutoxy)benzamide
CID 17161969
N-[[3-methoxy-4-(3-methylbutoxy)phenyl]methyl]-2-(3-methoxyphenyl)acetamide
CID 55713345
N-[[(3-bromo-4-methoxybenzoyl)amino]carbamothioyl]-3-(3-methylbutoxy)benzamide
CID 4982128

Frequently Asked Questions

What is the IUPAC name of N-[(3-methoxy-4-propoxyphenyl)methylcarbamothioyl]-3-(3-methylbutoxy)benzamide?
The IUPAC name of N-[(3-methoxy-4-propoxyphenyl)methylcarbamothioyl]-3-(3-methylbutoxy)benzamide (CID 54777242) is N-[(3-methoxy-4-propoxyphenyl)methylcarbamothioyl]-3-(3-methylbutoxy)benzamide.
What is the SMILES notation for N-[(3-methoxy-4-propoxyphenyl)methylcarbamothioyl]-3-(3-methylbutoxy)benzamide?
The canonical SMILES for N-[(3-methoxy-4-propoxyphenyl)methylcarbamothioyl]-3-(3-methylbutoxy)benzamide is CCCOc1ccc(CNC(=S)NC(=O)c2cccc(OCCC(C)C)c2)cc1OC.
What is the InChIKey of N-[(3-methoxy-4-propoxyphenyl)methylcarbamothioyl]-3-(3-methylbutoxy)benzamide?
The InChIKey is GJBRINKBYBLLIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32N2O4S/c1-5-12-30-21-10-9-18(14-22(21)28-4)16-25-24(31)26-23(27)19-7-6-8-20(15-19)29-13-11-17(2)3/h6-10,14-15,17H,5,11-13,16H2,1-4H3,(H2,25,26,27,31).
What are the key properties of N-[(3-methoxy-4-propoxyphenyl)methylcarbamothioyl]-3-(3-methylbutoxy)benzamide?
N-[(3-methoxy-4-propoxyphenyl)methylcarbamothioyl]-3-(3-methylbutoxy)benzamide has a molecular weight of 444.60 g/mol, XLogP of 4.71, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-methoxy-4-propoxyphenyl)methylcarbamothioyl]-3-(3-methylbutoxy)benzamide is sourced from PubChem (CID 54777242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).