methyl N'-[N'-(3,4-dichlorophenyl)carbamimidoyl]carbamimidothioate

C9H10Cl2N4S — CID 15068519

IUPACmethyl N'-[N'-(3,4-dichlorophenyl)carbamimidoyl]carbamimidothioate
SMILESCS/C(N)=N/C(N)=N/c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C9H10Cl2N4S/c1-16-9(13)15-8(12)14-5-2-3-6(10)7(11)4-5/h2-4H,1H3,(H4,12,13,14,15)
InChIKeyVYNBACIWVHLVDZ-UHFFFAOYSA-N
MW277.18 g/mol
LogP2.62
Rot. Bonds1

About methyl N'-[N'-(3,4-dichlorophenyl)carbamimidoyl]carbamimidothioate

methyl N'-[N'-(3,4-dichlorophenyl)carbamimidoyl]carbamimidothioate (PubChem CID 15068519) has the molecular formula C9H10Cl2N4S and a molecular weight of 277.18 g/mol. Its IUPAC name is methyl N'-[N'-(3,4-dichlorophenyl)carbamimidoyl]carbamimidothioate.

Molecular Properties

Compound Namemethyl N'-[N'-(3,4-dichlorophenyl)carbamimidoyl]carbamimidothioate
PubChem CID15068519
Molecular FormulaC9H10Cl2N4S
Molecular Weight277.18 g/mol
Exact Mass276.00
IUPAC Namemethyl N'-[N'-(3,4-dichlorophenyl)carbamimidoyl]carbamimidothioate
SMILESCS/C(N)=N/C(N)=N/c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C9H10Cl2N4S/c1-16-9(13)15-8(12)14-5-2-3-6(10)7(11)4-5/h2-4H,1H3,(H4,12,13,14,15)
InChIKeyVYNBACIWVHLVDZ-UHFFFAOYSA-N
XLogP2.62
TPSA76.76 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.18
LogP ≤ 52.62
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 methyl N'-[N'-(3,4-dichlorophenyl)carbamimidoyl]carbamimidothioate?
The IUPAC name of methyl N'-[N'-(3,4-dichlorophenyl)carbamimidoyl]carbamimidothioate (CID 15068519) is methyl N'-[N'-(3,4-dichlorophenyl)carbamimidoyl]carbamimidothioate.
What is the SMILES notation for methyl N'-[N'-(3,4-dichlorophenyl)carbamimidoyl]carbamimidothioate?
The canonical SMILES for methyl N'-[N'-(3,4-dichlorophenyl)carbamimidoyl]carbamimidothioate is CS/C(N)=N/C(N)=N/c1ccc(Cl)c(Cl)c1.
What is the InChIKey of methyl N'-[N'-(3,4-dichlorophenyl)carbamimidoyl]carbamimidothioate?
The InChIKey is VYNBACIWVHLVDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10Cl2N4S/c1-16-9(13)15-8(12)14-5-2-3-6(10)7(11)4-5/h2-4H,1H3,(H4,12,13,14,15).
What are the key properties of methyl N'-[N'-(3,4-dichlorophenyl)carbamimidoyl]carbamimidothioate?
methyl N'-[N'-(3,4-dichlorophenyl)carbamimidoyl]carbamimidothioate has a molecular weight of 277.18 g/mol, XLogP of 2.62, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N'-[N'-(3,4-dichlorophenyl)carbamimidoyl]carbamimidothioate is sourced from PubChem (CID 15068519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).