(3,4-dichlorophenyl)methyl carbamimidothioate;hydrochloride

C8H9Cl3N2S — CID 2830968

IUPAC(3,4-dichlorophenyl)methyl carbamimidothioate;hydrochloride
SMILESCl.[H]/N=C(\N)SCc1ccc(Cl)c(Cl)c1
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
LogP3.54
Rot. Bonds2

About (3,4-dichlorophenyl)methyl carbamimidothioate;hydrochloride

(3,4-dichlorophenyl)methyl carbamimidothioate;hydrochloride (PubChem CID 2830968) has the molecular formula C8H9Cl3N2S and a molecular weight of 271.60 g/mol. Its IUPAC name is (3,4-dichlorophenyl)methyl carbamimidothioate;hydrochloride.

Molecular Properties

Compound Name(3,4-dichlorophenyl)methyl carbamimidothioate;hydrochloride
PubChem CID2830968
Molecular FormulaC8H9Cl3N2S
Molecular Weight271.60 g/mol
Exact Mass269.96
IUPAC Name(3,4-dichlorophenyl)methyl carbamimidothioate;hydrochloride
SMILESCl.[H]/N=C(\N)SCc1ccc(Cl)c(Cl)c1
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
XLogP3.54
TPSA49.87 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.60
LogP ≤ 53.54
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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Frequently Asked Questions

What is the IUPAC name of (3,4-dichlorophenyl)methyl carbamimidothioate;hydrochloride?
The IUPAC name of (3,4-dichlorophenyl)methyl carbamimidothioate;hydrochloride (CID 2830968) is (3,4-dichlorophenyl)methyl carbamimidothioate;hydrochloride.
What is the SMILES notation for (3,4-dichlorophenyl)methyl carbamimidothioate;hydrochloride?
The canonical SMILES for (3,4-dichlorophenyl)methyl carbamimidothioate;hydrochloride is Cl.[H]/N=C(\N)SCc1ccc(Cl)c(Cl)c1.
What is the InChIKey of (3,4-dichlorophenyl)methyl carbamimidothioate;hydrochloride?
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 (3,4-dichlorophenyl)methyl carbamimidothioate;hydrochloride?
(3,4-dichlorophenyl)methyl carbamimidothioate;hydrochloride has a molecular weight of 271.60 g/mol, XLogP of 3.54, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3,4-dichlorophenyl)methyl carbamimidothioate;hydrochloride is sourced from PubChem (CID 2830968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).