N-[2-methoxy-4-(3-methylbutanoylcarbamothioylamino)phenyl]pentanamide

C18H27N3O3S — CID 2180067

IUPACN-[2-methoxy-4-(3-methylbutanoylcarbamothioylamino)phenyl]pentanamide
SMILESCCCCC(=O)Nc1ccc(NC(=S)NC(=O)CC(C)C)cc1OC
InChIInChI=1S/C18H27N3O3S/c1-5-6-7-16(22)20-14-9-8-13(11-15(14)24-4)19-18(25)21-17(23)10-12(2)3/h8-9,11-12H,5-7,10H2,1-4H3,(H,20,22)(H2,19,21,23,25)
InChIKeyPFOJVJHQIQHFIH-UHFFFAOYSA-N
MW365.50 g/mol
LogP3.68
Rot. Bonds8

About N-[2-methoxy-4-(3-methylbutanoylcarbamothioylamino)phenyl]pentanamide

N-[2-methoxy-4-(3-methylbutanoylcarbamothioylamino)phenyl]pentanamide (PubChem CID 2180067) has the molecular formula C18H27N3O3S and a molecular weight of 365.50 g/mol. Its IUPAC name is N-[2-methoxy-4-(3-methylbutanoylcarbamothioylamino)phenyl]pentanamide.

Molecular Properties

Compound NameN-[2-methoxy-4-(3-methylbutanoylcarbamothioylamino)phenyl]pentanamide
PubChem CID2180067
Molecular FormulaC18H27N3O3S
Molecular Weight365.50 g/mol
Exact Mass365.18
IUPAC NameN-[2-methoxy-4-(3-methylbutanoylcarbamothioylamino)phenyl]pentanamide
SMILESCCCCC(=O)Nc1ccc(NC(=S)NC(=O)CC(C)C)cc1OC
InChIInChI=1S/C18H27N3O3S/c1-5-6-7-16(22)20-14-9-8-13(11-15(14)24-4)19-18(25)21-17(23)10-12(2)3/h8-9,11-12H,5-7,10H2,1-4H3,(H,20,22)(H2,19,21,23,25)
InChIKeyPFOJVJHQIQHFIH-UHFFFAOYSA-N
XLogP3.68
TPSA79.46 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.50
LogP ≤ 53.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[2-methoxy-4-(3-methylbutanoylcarbamothioylamino)phenyl]pentanamide?
The IUPAC name of N-[2-methoxy-4-(3-methylbutanoylcarbamothioylamino)phenyl]pentanamide (CID 2180067) is N-[2-methoxy-4-(3-methylbutanoylcarbamothioylamino)phenyl]pentanamide.
What is the SMILES notation for N-[2-methoxy-4-(3-methylbutanoylcarbamothioylamino)phenyl]pentanamide?
The canonical SMILES for N-[2-methoxy-4-(3-methylbutanoylcarbamothioylamino)phenyl]pentanamide is CCCCC(=O)Nc1ccc(NC(=S)NC(=O)CC(C)C)cc1OC.
What is the InChIKey of N-[2-methoxy-4-(3-methylbutanoylcarbamothioylamino)phenyl]pentanamide?
The InChIKey is PFOJVJHQIQHFIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27N3O3S/c1-5-6-7-16(22)20-14-9-8-13(11-15(14)24-4)19-18(25)21-17(23)10-12(2)3/h8-9,11-12H,5-7,10H2,1-4H3,(H,20,22)(H2,19,21,23,25).
What are the key properties of N-[2-methoxy-4-(3-methylbutanoylcarbamothioylamino)phenyl]pentanamide?
N-[2-methoxy-4-(3-methylbutanoylcarbamothioylamino)phenyl]pentanamide has a molecular weight of 365.50 g/mol, XLogP of 3.68, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-methoxy-4-(3-methylbutanoylcarbamothioylamino)phenyl]pentanamide is sourced from PubChem (CID 2180067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).