(4-nitrophenyl)methyl N'-phenylcarbamimidothioate;hydrobromide

C14H14BrN3O2S — CID 2803023

IUPAC(4-nitrophenyl)methyl N'-phenylcarbamimidothioate;hydrobromide
SMILESBr.N/C(=N\c1ccccc1)SCc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C14H13N3O2S.BrH/c15-14(16-12-4-2-1-3-5-12)20-10-11-6-8-13(9-7-11)17(18)19;/h1-9H,10H2,(H2,15,16);1H
InChIKeyPVMOAZKGODKNIU-UHFFFAOYSA-N
MW368.26 g/mol
LogP4.05
Rot. Bonds4

About (4-nitrophenyl)methyl N'-phenylcarbamimidothioate;hydrobromide

(4-nitrophenyl)methyl N'-phenylcarbamimidothioate;hydrobromide (PubChem CID 2803023) has the molecular formula C14H14BrN3O2S and a molecular weight of 368.26 g/mol. Its IUPAC name is (4-nitrophenyl)methyl N'-phenylcarbamimidothioate;hydrobromide.

Molecular Properties

Compound Name(4-nitrophenyl)methyl N'-phenylcarbamimidothioate;hydrobromide
PubChem CID2803023
Molecular FormulaC14H14BrN3O2S
Molecular Weight368.26 g/mol
Exact Mass367.00
IUPAC Name(4-nitrophenyl)methyl N'-phenylcarbamimidothioate;hydrobromide
SMILESBr.N/C(=N\c1ccccc1)SCc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C14H13N3O2S.BrH/c15-14(16-12-4-2-1-3-5-12)20-10-11-6-8-13(9-7-11)17(18)19;/h1-9H,10H2,(H2,15,16);1H
InChIKeyPVMOAZKGODKNIU-UHFFFAOYSA-N
XLogP4.05
TPSA81.52 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.26
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4-nitrophenyl)methyl N'-phenylcarbamimidothioate;hydrobromide?
The IUPAC name of (4-nitrophenyl)methyl N'-phenylcarbamimidothioate;hydrobromide (CID 2803023) is (4-nitrophenyl)methyl N'-phenylcarbamimidothioate;hydrobromide.
What is the SMILES notation for (4-nitrophenyl)methyl N'-phenylcarbamimidothioate;hydrobromide?
The canonical SMILES for (4-nitrophenyl)methyl N'-phenylcarbamimidothioate;hydrobromide is Br.N/C(=N\c1ccccc1)SCc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of (4-nitrophenyl)methyl N'-phenylcarbamimidothioate;hydrobromide?
The InChIKey is PVMOAZKGODKNIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13N3O2S.BrH/c15-14(16-12-4-2-1-3-5-12)20-10-11-6-8-13(9-7-11)17(18)19;/h1-9H,10H2,(H2,15,16);1H.
What are the key properties of (4-nitrophenyl)methyl N'-phenylcarbamimidothioate;hydrobromide?
(4-nitrophenyl)methyl N'-phenylcarbamimidothioate;hydrobromide has a molecular weight of 368.26 g/mol, XLogP of 4.05, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-nitrophenyl)methyl N'-phenylcarbamimidothioate;hydrobromide is sourced from PubChem (CID 2803023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).