N-[[3-(3-methylbutoxy)phenyl]carbamothioyl]-4-pentoxybenzamide

C24H32N2O3S — CID 17097408

IUPACN-[[3-(3-methylbutoxy)phenyl]carbamothioyl]-4-pentoxybenzamide
SMILESCCCCCOc1ccc(C(=O)NC(=S)Nc2cccc(OCCC(C)C)c2)cc1
InChIInChI=1S/C24H32N2O3S/c1-4-5-6-15-28-21-12-10-19(11-13-21)23(27)26-24(30)25-20-8-7-9-22(17-20)29-16-14-18(2)3/h7-13,17-18H,4-6,14-16H2,1-3H3,(H2,25,26,27,30)
InChIKeyCMJDEPRRIGWQIS-UHFFFAOYSA-N
MW428.60 g/mol
LogP5.81
Rot. Bonds11

About N-[[3-(3-methylbutoxy)phenyl]carbamothioyl]-4-pentoxybenzamide

N-[[3-(3-methylbutoxy)phenyl]carbamothioyl]-4-pentoxybenzamide (PubChem CID 17097408) has the molecular formula C24H32N2O3S and a molecular weight of 428.60 g/mol. Its IUPAC name is N-[[3-(3-methylbutoxy)phenyl]carbamothioyl]-4-pentoxybenzamide.

Molecular Properties

Compound NameN-[[3-(3-methylbutoxy)phenyl]carbamothioyl]-4-pentoxybenzamide
PubChem CID17097408
Molecular FormulaC24H32N2O3S
Molecular Weight428.60 g/mol
Exact Mass428.21
IUPAC NameN-[[3-(3-methylbutoxy)phenyl]carbamothioyl]-4-pentoxybenzamide
SMILESCCCCCOc1ccc(C(=O)NC(=S)Nc2cccc(OCCC(C)C)c2)cc1
InChIInChI=1S/C24H32N2O3S/c1-4-5-6-15-28-21-12-10-19(11-13-21)23(27)26-24(30)25-20-8-7-9-22(17-20)29-16-14-18(2)3/h7-13,17-18H,4-6,14-16H2,1-3H3,(H2,25,26,27,30)
InChIKeyCMJDEPRRIGWQIS-UHFFFAOYSA-N
XLogP5.81
TPSA59.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.60
LogP ≤ 55.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[[3-(3-methylbutoxy)phenyl]carbamothioyl]-4-propoxybenzamide
CID 17097411
4-(2-methoxyethoxy)-N-[[3-(3-methylbutoxy)phenyl]carbamothioyl]benzamide
CID 17097442
4-heptoxy-N-[[3-(2-methoxyethoxy)phenyl]carbamothioyl]benzamide
CID 17170023
N-[(3-methoxyphenyl)carbamothioyl]-4-(3-methylbutoxy)benzamide
CID 4949028
4-heptoxy-N-[[4-(3-methylbutoxy)phenyl]carbamothioyl]benzamide
CID 4951029
N-[(3-butoxyphenyl)carbamothioyl]-4-ethoxybenzamide
CID 17095199
N-[(3-heptoxyphenyl)carbamothioyl]-4-propan-2-ylbenzamide
CID 17177790
N-[(3-hexoxyphenyl)carbamothioyl]-4-methylbenzamide
CID 17094900
N-[[3-(3-methylbutoxy)phenyl]carbamothioyl]hexanamide
CID 17097423
3-[[4-(3-methylbutoxy)benzoyl]carbamothioylamino]benzamide
CID 26161014
4-tert-butyl-N-[(3-heptoxyphenyl)carbamothioyl]benzamide
CID 17138207
4-heptoxy-N-[[3-(2-methylprop-2-enoxy)phenyl]carbamothioyl]benzamide
CID 17122621

Frequently Asked Questions

What is the IUPAC name of N-[[3-(3-methylbutoxy)phenyl]carbamothioyl]-4-pentoxybenzamide?
The IUPAC name of N-[[3-(3-methylbutoxy)phenyl]carbamothioyl]-4-pentoxybenzamide (CID 17097408) is N-[[3-(3-methylbutoxy)phenyl]carbamothioyl]-4-pentoxybenzamide.
What is the SMILES notation for N-[[3-(3-methylbutoxy)phenyl]carbamothioyl]-4-pentoxybenzamide?
The canonical SMILES for N-[[3-(3-methylbutoxy)phenyl]carbamothioyl]-4-pentoxybenzamide is CCCCCOc1ccc(C(=O)NC(=S)Nc2cccc(OCCC(C)C)c2)cc1.
What is the InChIKey of N-[[3-(3-methylbutoxy)phenyl]carbamothioyl]-4-pentoxybenzamide?
The InChIKey is CMJDEPRRIGWQIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32N2O3S/c1-4-5-6-15-28-21-12-10-19(11-13-21)23(27)26-24(30)25-20-8-7-9-22(17-20)29-16-14-18(2)3/h7-13,17-18H,4-6,14-16H2,1-3H3,(H2,25,26,27,30).
What are the key properties of N-[[3-(3-methylbutoxy)phenyl]carbamothioyl]-4-pentoxybenzamide?
N-[[3-(3-methylbutoxy)phenyl]carbamothioyl]-4-pentoxybenzamide has a molecular weight of 428.60 g/mol, XLogP of 5.81, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-(3-methylbutoxy)phenyl]carbamothioyl]-4-pentoxybenzamide is sourced from PubChem (CID 17097408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).