(2,4-dichlorophenyl)methyl carbamimidothioate;hydrobromide

C8H9BrCl2N2S — CID 15945669

IUPAC(2,4-dichlorophenyl)methyl carbamimidothioate;hydrobromide
SMILESBr.[H]/N=C(\N)SCc1ccc(Cl)cc1Cl
InChIInChI=1S/C8H8Cl2N2S.BrH/c9-6-2-1-5(7(10)3-6)4-13-8(11)12;/h1-3H,4H2,(H3,11,12);1H
InChIKeyBNMARKYIMABDPE-UHFFFAOYSA-N
MW316.05 g/mol
LogP3.70
Rot. Bonds2

About (2,4-dichlorophenyl)methyl carbamimidothioate;hydrobromide

(2,4-dichlorophenyl)methyl carbamimidothioate;hydrobromide (PubChem CID 15945669) has the molecular formula C8H9BrCl2N2S and a molecular weight of 316.05 g/mol. Its IUPAC name is (2,4-dichlorophenyl)methyl carbamimidothioate;hydrobromide.

Molecular Properties

Compound Name(2,4-dichlorophenyl)methyl carbamimidothioate;hydrobromide
PubChem CID15945669
Molecular FormulaC8H9BrCl2N2S
Molecular Weight316.05 g/mol
Exact Mass313.90
IUPAC Name(2,4-dichlorophenyl)methyl carbamimidothioate;hydrobromide
SMILESBr.[H]/N=C(\N)SCc1ccc(Cl)cc1Cl
InChIInChI=1S/C8H8Cl2N2S.BrH/c9-6-2-1-5(7(10)3-6)4-13-8(11)12;/h1-3H,4H2,(H3,11,12);1H
InChIKeyBNMARKYIMABDPE-UHFFFAOYSA-N
XLogP3.70
TPSA49.87 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.05
LogP ≤ 53.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

p-Chlorobenzylpseudothiuronium chloride
CID 68342
Pseudourea, 2-(2-chlorobenzyl)-2-thio-, hydrochloride
CID 199161
2-(3,4-Dichloro-benzyl)-isothiourea hydrochloride
CID 2830968
Rrd-251
CID 234811
4-Chlorobenzyl carbamimidothioate
CID 68343
2-Chlorobenzyl Carbamimidothioate
CID 199162
3-Chlorobenzyl carbamimidothioate hydrochloride
CID 13266247
S-(3,4-dichlorobenzyl)isothiourea
CID 348494
Carbamimidothioic acid, (3-chlorophenyl)methyl ester
CID 426791
[(2,4-Dichlorophenyl)methylsulfanyl-methylsulfanylmethylidene]cyanamide
CID 162650851
3-({[(4-Chlorophenyl)methyl]sulfanyl}methanimidoyl)guanidine
CID 11995628
2,4-Dichlorobenzyl thiocyanate
CID 98538

Frequently Asked Questions

What is the IUPAC name of (2,4-dichlorophenyl)methyl carbamimidothioate;hydrobromide?
The IUPAC name of (2,4-dichlorophenyl)methyl carbamimidothioate;hydrobromide (CID 15945669) is (2,4-dichlorophenyl)methyl carbamimidothioate;hydrobromide.
What is the SMILES notation for (2,4-dichlorophenyl)methyl carbamimidothioate;hydrobromide?
The canonical SMILES for (2,4-dichlorophenyl)methyl carbamimidothioate;hydrobromide is Br.[H]/N=C(\N)SCc1ccc(Cl)cc1Cl.
What is the InChIKey of (2,4-dichlorophenyl)methyl carbamimidothioate;hydrobromide?
The InChIKey is BNMARKYIMABDPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8Cl2N2S.BrH/c9-6-2-1-5(7(10)3-6)4-13-8(11)12;/h1-3H,4H2,(H3,11,12);1H.
What are the key properties of (2,4-dichlorophenyl)methyl carbamimidothioate;hydrobromide?
(2,4-dichlorophenyl)methyl carbamimidothioate;hydrobromide has a molecular weight of 316.05 g/mol, XLogP of 3.70, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2,4-dichlorophenyl)methyl carbamimidothioate;hydrobromide is sourced from PubChem (CID 15945669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).