[amino-[(3,4-dichlorophenyl)methylsulfanyl]methylidene]azanium chloride

C8H9Cl3N2S — CID 2731016

IUPAC[amino-[(3,4-dichlorophenyl)methylsulfanyl]methylidene]azanium chloride
SMILESNC(=[NH2+])SCc1ccc(Cl)c(Cl)c1.[Cl-]
InChIInChI=1S/C8H8Cl2N2S.ClH/c9-6-2-1-5(3-7(6)10)4-13-8(11)12;/h1-3H,4H2,(H3,11,12);1H
InChIKeyVBJNMXMOMSWRDV-UHFFFAOYSA-N
MW271.60 g/mol
LogP-1.70
Rot. Bonds2

About [amino-[(3,4-dichlorophenyl)methylsulfanyl]methylidene]azanium chloride

[amino-[(3,4-dichlorophenyl)methylsulfanyl]methylidene]azanium chloride (PubChem CID 2731016) has the molecular formula C8H9Cl3N2S and a molecular weight of 271.60 g/mol. Its IUPAC name is [amino-[(3,4-dichlorophenyl)methylsulfanyl]methylidene]azanium chloride.

Molecular Properties

Compound Name[amino-[(3,4-dichlorophenyl)methylsulfanyl]methylidene]azanium chloride
PubChem CID2731016
Molecular FormulaC8H9Cl3N2S
Molecular Weight271.60 g/mol
Exact Mass269.96
IUPAC Name[amino-[(3,4-dichlorophenyl)methylsulfanyl]methylidene]azanium chloride
SMILESNC(=[NH2+])SCc1ccc(Cl)c(Cl)c1.[Cl-]
InChIInChI=1S/C8H8Cl2N2S.ClH/c9-6-2-1-5(3-7(6)10)4-13-8(11)12;/h1-3H,4H2,(H3,11,12);1H
InChIKeyVBJNMXMOMSWRDV-UHFFFAOYSA-N
XLogP-1.70
TPSA51.61 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.60
LogP ≤ 5-1.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

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
P-Chlorobenzylpseudothiuronium bromide
CID 15945669
4-Chlorobenzyl carbamimidothioate
CID 68343
2-Chlorobenzyl Carbamimidothioate
CID 199162
3-Chlorobenzyl carbamimidothioate hydrochloride
CID 13266247
S-(3,4-dichlorobenzyl)isothiourea
CID 348494
3-({[(3,4-Dichlorophenyl)methyl]sulfanyl}methanimidoyl)guanidine
CID 11995526
Carbamimidothioic acid, (3-chlorophenyl)methyl ester
CID 426791
3-({[(4-Chlorophenyl)methyl]sulfanyl}methanimidoyl)guanidine
CID 11995628

Frequently Asked Questions

What is the IUPAC name of [amino-[(3,4-dichlorophenyl)methylsulfanyl]methylidene]azanium chloride?
The IUPAC name of [amino-[(3,4-dichlorophenyl)methylsulfanyl]methylidene]azanium chloride (CID 2731016) is [amino-[(3,4-dichlorophenyl)methylsulfanyl]methylidene]azanium chloride.
What is the SMILES notation for [amino-[(3,4-dichlorophenyl)methylsulfanyl]methylidene]azanium chloride?
The canonical SMILES for [amino-[(3,4-dichlorophenyl)methylsulfanyl]methylidene]azanium chloride is NC(=[NH2+])SCc1ccc(Cl)c(Cl)c1.[Cl-].
What is the InChIKey of [amino-[(3,4-dichlorophenyl)methylsulfanyl]methylidene]azanium chloride?
The InChIKey is VBJNMXMOMSWRDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8Cl2N2S.ClH/c9-6-2-1-5(3-7(6)10)4-13-8(11)12;/h1-3H,4H2,(H3,11,12);1H.
What are the key properties of [amino-[(3,4-dichlorophenyl)methylsulfanyl]methylidene]azanium chloride?
[amino-[(3,4-dichlorophenyl)methylsulfanyl]methylidene]azanium chloride has a molecular weight of 271.60 g/mol, XLogP of -1.70, 2 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [amino-[(3,4-dichlorophenyl)methylsulfanyl]methylidene]azanium chloride is sourced from PubChem (CID 2731016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).