S-[2-[(3-amino-3-oxopropyl)carbamoyl]phenyl] N-[4-(trifluoromethyl)phenyl]carbamothioate

C18H16F3N3O3S — CID 504507

IUPACS-[2-[(3-amino-3-oxopropyl)carbamoyl]phenyl] N-[4-(trifluoromethyl)phenyl]carbamothioate
SMILESNC(=O)CCNC(=O)c1ccccc1SC(=O)Nc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C18H16F3N3O3S/c19-18(20,21)11-5-7-12(8-6-11)24-17(27)28-14-4-2-1-3-13(14)16(26)23-10-9-15(22)25/h1-8H,9-10H2,(H2,22,25)(H,23,26)(H,24,27)
InChIKeyGNUWXGSQOQOXAO-UHFFFAOYSA-N
MW411.41 g/mol
LogP3.63
Rot. Bonds6

About S-[2-[(3-amino-3-oxopropyl)carbamoyl]phenyl] N-[4-(trifluoromethyl)phenyl]carbamothioate

S-[2-[(3-amino-3-oxopropyl)carbamoyl]phenyl] N-[4-(trifluoromethyl)phenyl]carbamothioate (PubChem CID 504507) has the molecular formula C18H16F3N3O3S and a molecular weight of 411.41 g/mol. Its IUPAC name is S-[2-[(3-amino-3-oxopropyl)carbamoyl]phenyl] N-[4-(trifluoromethyl)phenyl]carbamothioate.

Molecular Properties

Compound NameS-[2-[(3-amino-3-oxopropyl)carbamoyl]phenyl] N-[4-(trifluoromethyl)phenyl]carbamothioate
PubChem CID504507
Molecular FormulaC18H16F3N3O3S
Molecular Weight411.41 g/mol
Exact Mass411.09
IUPAC NameS-[2-[(3-amino-3-oxopropyl)carbamoyl]phenyl] N-[4-(trifluoromethyl)phenyl]carbamothioate
SMILESNC(=O)CCNC(=O)c1ccccc1SC(=O)Nc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C18H16F3N3O3S/c19-18(20,21)11-5-7-12(8-6-11)24-17(27)28-14-4-2-1-3-13(14)16(26)23-10-9-15(22)25/h1-8H,9-10H2,(H2,22,25)(H,23,26)(H,24,27)
InChIKeyGNUWXGSQOQOXAO-UHFFFAOYSA-N
XLogP3.63
TPSA101.29 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.41
LogP ≤ 53.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of S-[2-[(3-amino-3-oxopropyl)carbamoyl]phenyl] N-[4-(trifluoromethyl)phenyl]carbamothioate?
The IUPAC name of S-[2-[(3-amino-3-oxopropyl)carbamoyl]phenyl] N-[4-(trifluoromethyl)phenyl]carbamothioate (CID 504507) is S-[2-[(3-amino-3-oxopropyl)carbamoyl]phenyl] N-[4-(trifluoromethyl)phenyl]carbamothioate.
What is the SMILES notation for S-[2-[(3-amino-3-oxopropyl)carbamoyl]phenyl] N-[4-(trifluoromethyl)phenyl]carbamothioate?
The canonical SMILES for S-[2-[(3-amino-3-oxopropyl)carbamoyl]phenyl] N-[4-(trifluoromethyl)phenyl]carbamothioate is NC(=O)CCNC(=O)c1ccccc1SC(=O)Nc1ccc(C(F)(F)F)cc1.
What is the InChIKey of S-[2-[(3-amino-3-oxopropyl)carbamoyl]phenyl] N-[4-(trifluoromethyl)phenyl]carbamothioate?
The InChIKey is GNUWXGSQOQOXAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16F3N3O3S/c19-18(20,21)11-5-7-12(8-6-11)24-17(27)28-14-4-2-1-3-13(14)16(26)23-10-9-15(22)25/h1-8H,9-10H2,(H2,22,25)(H,23,26)(H,24,27).
What are the key properties of S-[2-[(3-amino-3-oxopropyl)carbamoyl]phenyl] N-[4-(trifluoromethyl)phenyl]carbamothioate?
S-[2-[(3-amino-3-oxopropyl)carbamoyl]phenyl] N-[4-(trifluoromethyl)phenyl]carbamothioate has a molecular weight of 411.41 g/mol, XLogP of 3.63, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for S-[2-[(3-amino-3-oxopropyl)carbamoyl]phenyl] N-[4-(trifluoromethyl)phenyl]carbamothioate is sourced from PubChem (CID 504507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).