(3-bromothiophen-2-yl)methyl N-(diaminomethylidene)carbamimidothioate

C7H9BrN4S2 — CID 83082281

IUPAC(3-bromothiophen-2-yl)methyl N-(diaminomethylidene)carbamimidothioate
SMILES[H]/N=C(/N=C(N)N)SCc1sccc1Br
InChIInChI=1S/C7H9BrN4S2/c8-4-1-2-13-5(4)3-14-7(11)12-6(9)10/h1-2H,3H2,(H5,9,10,11,12)
InChIKeyLGEXZJPRBWJESZ-UHFFFAOYSA-N
MW293.22 g/mol
LogP1.95
Rot. Bonds2

About (3-bromothiophen-2-yl)methyl N-(diaminomethylidene)carbamimidothioate

(3-bromothiophen-2-yl)methyl N-(diaminomethylidene)carbamimidothioate (PubChem CID 83082281) has the molecular formula C7H9BrN4S2 and a molecular weight of 293.22 g/mol. Its IUPAC name is (3-bromothiophen-2-yl)methyl N-(diaminomethylidene)carbamimidothioate.

Molecular Properties

Compound Name(3-bromothiophen-2-yl)methyl N-(diaminomethylidene)carbamimidothioate
PubChem CID83082281
Molecular FormulaC7H9BrN4S2
Molecular Weight293.22 g/mol
Exact Mass291.95
IUPAC Name(3-bromothiophen-2-yl)methyl N-(diaminomethylidene)carbamimidothioate
SMILES[H]/N=C(/N=C(N)N)SCc1sccc1Br
InChIInChI=1S/C7H9BrN4S2/c8-4-1-2-13-5(4)3-14-7(11)12-6(9)10/h1-2H,3H2,(H5,9,10,11,12)
InChIKeyLGEXZJPRBWJESZ-UHFFFAOYSA-N
XLogP1.95
TPSA88.25 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.22
LogP ≤ 51.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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-bromothiophen-2-yl)methyl N-(diaminomethylidene)carbamimidothioate?
The IUPAC name of (3-bromothiophen-2-yl)methyl N-(diaminomethylidene)carbamimidothioate (CID 83082281) is (3-bromothiophen-2-yl)methyl N-(diaminomethylidene)carbamimidothioate.
What is the SMILES notation for (3-bromothiophen-2-yl)methyl N-(diaminomethylidene)carbamimidothioate?
The canonical SMILES for (3-bromothiophen-2-yl)methyl N-(diaminomethylidene)carbamimidothioate is [H]/N=C(/N=C(N)N)SCc1sccc1Br.
What is the InChIKey of (3-bromothiophen-2-yl)methyl N-(diaminomethylidene)carbamimidothioate?
The InChIKey is LGEXZJPRBWJESZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9BrN4S2/c8-4-1-2-13-5(4)3-14-7(11)12-6(9)10/h1-2H,3H2,(H5,9,10,11,12).
What are the key properties of (3-bromothiophen-2-yl)methyl N-(diaminomethylidene)carbamimidothioate?
(3-bromothiophen-2-yl)methyl N-(diaminomethylidene)carbamimidothioate has a molecular weight of 293.22 g/mol, XLogP of 1.95, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3-bromothiophen-2-yl)methyl N-(diaminomethylidene)carbamimidothioate is sourced from PubChem (CID 83082281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).