N-[4-(acetylcarbamothioylamino)-2-methoxyphenyl]-2-methylpropanamide

C14H19N3O3S — CID 935204

IUPACN-[4-(acetylcarbamothioylamino)-2-methoxyphenyl]-2-methylpropanamide
SMILESCOc1cc(NC(=S)NC(C)=O)ccc1NC(=O)C(C)C
InChIInChI=1S/C14H19N3O3S/c1-8(2)13(19)17-11-6-5-10(7-12(11)20-4)16-14(21)15-9(3)18/h5-8H,1-4H3,(H,17,19)(H2,15,16,18,21)
InChIKeyFCSZHKRCMRKPBH-UHFFFAOYSA-N
MW309.39 g/mol
LogP2.12
Rot. Bonds4

About N-[4-(acetylcarbamothioylamino)-2-methoxyphenyl]-2-methylpropanamide

N-[4-(acetylcarbamothioylamino)-2-methoxyphenyl]-2-methylpropanamide (PubChem CID 935204) has the molecular formula C14H19N3O3S and a molecular weight of 309.39 g/mol. Its IUPAC name is N-[4-(acetylcarbamothioylamino)-2-methoxyphenyl]-2-methylpropanamide.

Molecular Properties

Compound NameN-[4-(acetylcarbamothioylamino)-2-methoxyphenyl]-2-methylpropanamide
PubChem CID935204
Molecular FormulaC14H19N3O3S
Molecular Weight309.39 g/mol
Exact Mass309.11
IUPAC NameN-[4-(acetylcarbamothioylamino)-2-methoxyphenyl]-2-methylpropanamide
SMILESCOc1cc(NC(=S)NC(C)=O)ccc1NC(=O)C(C)C
InChIInChI=1S/C14H19N3O3S/c1-8(2)13(19)17-11-6-5-10(7-12(11)20-4)16-14(21)15-9(3)18/h5-8H,1-4H3,(H,17,19)(H2,15,16,18,21)
InChIKeyFCSZHKRCMRKPBH-UHFFFAOYSA-N
XLogP2.12
TPSA79.46 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.39
LogP ≤ 52.12
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-[4-(acetylcarbamothioylamino)-2-methoxyphenyl]-2-methylpropanamide?
The IUPAC name of N-[4-(acetylcarbamothioylamino)-2-methoxyphenyl]-2-methylpropanamide (CID 935204) is N-[4-(acetylcarbamothioylamino)-2-methoxyphenyl]-2-methylpropanamide.
What is the SMILES notation for N-[4-(acetylcarbamothioylamino)-2-methoxyphenyl]-2-methylpropanamide?
The canonical SMILES for N-[4-(acetylcarbamothioylamino)-2-methoxyphenyl]-2-methylpropanamide is COc1cc(NC(=S)NC(C)=O)ccc1NC(=O)C(C)C.
What is the InChIKey of N-[4-(acetylcarbamothioylamino)-2-methoxyphenyl]-2-methylpropanamide?
The InChIKey is FCSZHKRCMRKPBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3O3S/c1-8(2)13(19)17-11-6-5-10(7-12(11)20-4)16-14(21)15-9(3)18/h5-8H,1-4H3,(H,17,19)(H2,15,16,18,21).
What are the key properties of N-[4-(acetylcarbamothioylamino)-2-methoxyphenyl]-2-methylpropanamide?
N-[4-(acetylcarbamothioylamino)-2-methoxyphenyl]-2-methylpropanamide has a molecular weight of 309.39 g/mol, XLogP of 2.12, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(acetylcarbamothioylamino)-2-methoxyphenyl]-2-methylpropanamide is sourced from PubChem (CID 935204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).