(3,4-dichlorophenyl)methyl N-(diaminomethylidene)carbamimidothioate

C9H10Cl2N4S — CID 11995526

IUPAC(3,4-dichlorophenyl)methyl N-(diaminomethylidene)carbamimidothioate
SMILES[H]/N=C(/N=C(N)N)SCc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C9H10Cl2N4S/c10-6-2-1-5(3-7(6)11)4-16-9(14)15-8(12)13/h1-3H,4H2,(H5,12,13,14,15)
InChIKeyXDCFNSWEVCXSFO-UHFFFAOYSA-N
MW277.18 g/mol
LogP2.43
Rot. Bonds2

About (3,4-dichlorophenyl)methyl N-(diaminomethylidene)carbamimidothioate

(3,4-dichlorophenyl)methyl N-(diaminomethylidene)carbamimidothioate (PubChem CID 11995526) has the molecular formula C9H10Cl2N4S and a molecular weight of 277.18 g/mol. Its IUPAC name is (3,4-dichlorophenyl)methyl N-(diaminomethylidene)carbamimidothioate.

Molecular Properties

Compound Name(3,4-dichlorophenyl)methyl N-(diaminomethylidene)carbamimidothioate
PubChem CID11995526
Molecular FormulaC9H10Cl2N4S
Molecular Weight277.18 g/mol
Exact Mass276.00
IUPAC Name(3,4-dichlorophenyl)methyl N-(diaminomethylidene)carbamimidothioate
SMILES[H]/N=C(/N=C(N)N)SCc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C9H10Cl2N4S/c10-6-2-1-5(3-7(6)11)4-16-9(14)15-8(12)13/h1-3H,4H2,(H5,12,13,14,15)
InChIKeyXDCFNSWEVCXSFO-UHFFFAOYSA-N
XLogP2.43
TPSA88.25 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.18
LogP ≤ 52.43
H-Bond Donors ≤ 53
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 N-(diaminomethylidene)carbamimidothioate?
The IUPAC name of (3,4-dichlorophenyl)methyl N-(diaminomethylidene)carbamimidothioate (CID 11995526) is (3,4-dichlorophenyl)methyl N-(diaminomethylidene)carbamimidothioate.
What is the SMILES notation for (3,4-dichlorophenyl)methyl N-(diaminomethylidene)carbamimidothioate?
The canonical SMILES for (3,4-dichlorophenyl)methyl N-(diaminomethylidene)carbamimidothioate is [H]/N=C(/N=C(N)N)SCc1ccc(Cl)c(Cl)c1.
What is the InChIKey of (3,4-dichlorophenyl)methyl N-(diaminomethylidene)carbamimidothioate?
The InChIKey is XDCFNSWEVCXSFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10Cl2N4S/c10-6-2-1-5(3-7(6)11)4-16-9(14)15-8(12)13/h1-3H,4H2,(H5,12,13,14,15).
What are the key properties of (3,4-dichlorophenyl)methyl N-(diaminomethylidene)carbamimidothioate?
(3,4-dichlorophenyl)methyl N-(diaminomethylidene)carbamimidothioate has a molecular weight of 277.18 g/mol, XLogP of 2.43, 2 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3,4-dichlorophenyl)methyl N-(diaminomethylidene)carbamimidothioate is sourced from PubChem (CID 11995526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).