methyl N-[3-amino-2-(2,2-diamino-1-chloroethenyl)iminobut-3-enoyl]carbamimidothioate

C8H13ClN6OS — CID 174095945

IUPACmethyl N-[3-amino-2-(2,2-diamino-1-chloroethenyl)iminobut-3-enoyl]carbamimidothioate
SMILES[H]/N=C(/NC(=O)C(=NC(Cl)=C(N)N)C(=C)N)SC
InChIInChI=1S/C8H13ClN6OS/c1-3(10)4(14-5(9)6(11)12)7(16)15-8(13)17-2/h1,10-12H2,2H3,(H2,13,15,16)
InChIKeyKPYIZAOQPMZWKP-UHFFFAOYSA-N
MW276.75 g/mol
LogP-0.40
Rot. Bonds3

About methyl N-[3-amino-2-(2,2-diamino-1-chloroethenyl)iminobut-3-enoyl]carbamimidothioate

methyl N-[3-amino-2-(2,2-diamino-1-chloroethenyl)iminobut-3-enoyl]carbamimidothioate (PubChem CID 174095945) has the molecular formula C8H13ClN6OS and a molecular weight of 276.75 g/mol. Its IUPAC name is methyl N-[3-amino-2-(2,2-diamino-1-chloroethenyl)iminobut-3-enoyl]carbamimidothioate.

Molecular Properties

Compound Namemethyl N-[3-amino-2-(2,2-diamino-1-chloroethenyl)iminobut-3-enoyl]carbamimidothioate
PubChem CID174095945
Molecular FormulaC8H13ClN6OS
Molecular Weight276.75 g/mol
Exact Mass276.06
IUPAC Namemethyl N-[3-amino-2-(2,2-diamino-1-chloroethenyl)iminobut-3-enoyl]carbamimidothioate
SMILES[H]/N=C(/NC(=O)C(=NC(Cl)=C(N)N)C(=C)N)SC
InChIInChI=1S/C8H13ClN6OS/c1-3(10)4(14-5(9)6(11)12)7(16)15-8(13)17-2/h1,10-12H2,2H3,(H2,13,15,16)
InChIKeyKPYIZAOQPMZWKP-UHFFFAOYSA-N
XLogP-0.40
TPSA143.37 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.75
LogP ≤ 5-0.40
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

Analyze methyl N-[3-amino-2-(2,2-diamino-1-chloroethenyl)iminobut-3-enoyl]carbamimidothioate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl N-[3-amino-2-(2,2-diamino-1-chloroethenyl)iminobut-3-enoyl]carbamimidothioate?
The IUPAC name of methyl N-[3-amino-2-(2,2-diamino-1-chloroethenyl)iminobut-3-enoyl]carbamimidothioate (CID 174095945) is methyl N-[3-amino-2-(2,2-diamino-1-chloroethenyl)iminobut-3-enoyl]carbamimidothioate.
What is the SMILES notation for methyl N-[3-amino-2-(2,2-diamino-1-chloroethenyl)iminobut-3-enoyl]carbamimidothioate?
The canonical SMILES for methyl N-[3-amino-2-(2,2-diamino-1-chloroethenyl)iminobut-3-enoyl]carbamimidothioate is [H]/N=C(/NC(=O)C(=NC(Cl)=C(N)N)C(=C)N)SC.
What is the InChIKey of methyl N-[3-amino-2-(2,2-diamino-1-chloroethenyl)iminobut-3-enoyl]carbamimidothioate?
The InChIKey is KPYIZAOQPMZWKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13ClN6OS/c1-3(10)4(14-5(9)6(11)12)7(16)15-8(13)17-2/h1,10-12H2,2H3,(H2,13,15,16).
What are the key properties of methyl N-[3-amino-2-(2,2-diamino-1-chloroethenyl)iminobut-3-enoyl]carbamimidothioate?
methyl N-[3-amino-2-(2,2-diamino-1-chloroethenyl)iminobut-3-enoyl]carbamimidothioate has a molecular weight of 276.75 g/mol, XLogP of -0.40, 3 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[3-amino-2-(2,2-diamino-1-chloroethenyl)iminobut-3-enoyl]carbamimidothioate is sourced from PubChem (CID 174095945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).