1-(3-bromophenyl)propylidene-(carbamothioylamino)-[4-(trifluoromethyl)phenyl]azanium

C17H16BrF3N3S+ — CID 90957664

IUPAC1-(3-bromophenyl)propylidene-(carbamothioylamino)-[4-(trifluoromethyl)phenyl]azanium
SMILESCCC(c1cccc(Br)c1)=[N+](NC(N)=S)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C17H15BrF3N3S/c1-2-15(11-4-3-5-13(18)10-11)24(23-16(22)25)14-8-6-12(7-9-14)17(19,20)21/h3-10H,2H2,1H3,(H2-,22,23,25)/p+1
InChIKeyRXESDBIPVDDTNL-UHFFFAOYSA-O
MW431.30 g/mol
LogP4.76
Rot. Bonds4

About 1-(3-bromophenyl)propylidene-(carbamothioylamino)-[4-(trifluoromethyl)phenyl]azanium

1-(3-bromophenyl)propylidene-(carbamothioylamino)-[4-(trifluoromethyl)phenyl]azanium (PubChem CID 90957664) has the molecular formula C17H16BrF3N3S+ and a molecular weight of 431.30 g/mol. Its IUPAC name is 1-(3-bromophenyl)propylidene-(carbamothioylamino)-[4-(trifluoromethyl)phenyl]azanium.

Molecular Properties

Compound Name1-(3-bromophenyl)propylidene-(carbamothioylamino)-[4-(trifluoromethyl)phenyl]azanium
PubChem CID90957664
Molecular FormulaC17H16BrF3N3S+
Molecular Weight431.30 g/mol
Exact Mass430.02
IUPAC Name1-(3-bromophenyl)propylidene-(carbamothioylamino)-[4-(trifluoromethyl)phenyl]azanium
SMILESCCC(c1cccc(Br)c1)=[N+](NC(N)=S)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C17H15BrF3N3S/c1-2-15(11-4-3-5-13(18)10-11)24(23-16(22)25)14-8-6-12(7-9-14)17(19,20)21/h3-10H,2H2,1H3,(H2-,22,23,25)/p+1
InChIKeyRXESDBIPVDDTNL-UHFFFAOYSA-O
XLogP4.76
TPSA41.06 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.30
LogP ≤ 54.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(3-bromophenyl)propylidene-(carbamothioylamino)-[4-(trifluoromethyl)phenyl]azanium?
The IUPAC name of 1-(3-bromophenyl)propylidene-(carbamothioylamino)-[4-(trifluoromethyl)phenyl]azanium (CID 90957664) is 1-(3-bromophenyl)propylidene-(carbamothioylamino)-[4-(trifluoromethyl)phenyl]azanium.
What is the SMILES notation for 1-(3-bromophenyl)propylidene-(carbamothioylamino)-[4-(trifluoromethyl)phenyl]azanium?
The canonical SMILES for 1-(3-bromophenyl)propylidene-(carbamothioylamino)-[4-(trifluoromethyl)phenyl]azanium is CCC(c1cccc(Br)c1)=[N+](NC(N)=S)c1ccc(C(F)(F)F)cc1.
What is the InChIKey of 1-(3-bromophenyl)propylidene-(carbamothioylamino)-[4-(trifluoromethyl)phenyl]azanium?
The InChIKey is RXESDBIPVDDTNL-UHFFFAOYSA-O. The full InChI is InChI=1S/C17H15BrF3N3S/c1-2-15(11-4-3-5-13(18)10-11)24(23-16(22)25)14-8-6-12(7-9-14)17(19,20)21/h3-10H,2H2,1H3,(H2-,22,23,25)/p+1.
What are the key properties of 1-(3-bromophenyl)propylidene-(carbamothioylamino)-[4-(trifluoromethyl)phenyl]azanium?
1-(3-bromophenyl)propylidene-(carbamothioylamino)-[4-(trifluoromethyl)phenyl]azanium has a molecular weight of 431.30 g/mol, XLogP of 4.76, 4 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromophenyl)propylidene-(carbamothioylamino)-[4-(trifluoromethyl)phenyl]azanium is sourced from PubChem (CID 90957664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).