amino (NE)-N-[(3-methyl-4-methylsulfanylphenyl)methylidene]carbamimidothioate

C10H13N3S2 — CID 5354449

IUPACamino (NE)-N-[(3-methyl-4-methylsulfanylphenyl)methylidene]carbamimidothioate
SMILES[H]/N=C(/N=C/c1ccc(SC)c(C)c1)SN
InChIInChI=1S/C10H13N3S2/c1-7-5-8(3-4-9(7)14-2)6-13-10(11)15-12/h3-6,11H,12H2,1-2H3/b11-10-,13-6+
InChIKeyIETGXDBZDSAJMN-MNGIZWTHSA-N
MW239.37 g/mol
LogP2.68
Rot. Bonds2

About amino (NE)-N-[(3-methyl-4-methylsulfanylphenyl)methylidene]carbamimidothioate

amino (NE)-N-[(3-methyl-4-methylsulfanylphenyl)methylidene]carbamimidothioate (PubChem CID 5354449) has the molecular formula C10H13N3S2 and a molecular weight of 239.37 g/mol. Its IUPAC name is amino (NE)-N-[(3-methyl-4-methylsulfanylphenyl)methylidene]carbamimidothioate.

Molecular Properties

Compound Nameamino (NE)-N-[(3-methyl-4-methylsulfanylphenyl)methylidene]carbamimidothioate
PubChem CID5354449
Molecular FormulaC10H13N3S2
Molecular Weight239.37 g/mol
Exact Mass239.06
IUPAC Nameamino (NE)-N-[(3-methyl-4-methylsulfanylphenyl)methylidene]carbamimidothioate
SMILES[H]/N=C(/N=C/c1ccc(SC)c(C)c1)SN
InChIInChI=1S/C10H13N3S2/c1-7-5-8(3-4-9(7)14-2)6-13-10(11)15-12/h3-6,11H,12H2,1-2H3/b11-10-,13-6+
InChIKeyIETGXDBZDSAJMN-MNGIZWTHSA-N
XLogP2.68
TPSA62.23 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.37
LogP ≤ 52.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of amino (NE)-N-[(3-methyl-4-methylsulfanylphenyl)methylidene]carbamimidothioate?
The IUPAC name of amino (NE)-N-[(3-methyl-4-methylsulfanylphenyl)methylidene]carbamimidothioate (CID 5354449) is amino (NE)-N-[(3-methyl-4-methylsulfanylphenyl)methylidene]carbamimidothioate.
What is the SMILES notation for amino (NE)-N-[(3-methyl-4-methylsulfanylphenyl)methylidene]carbamimidothioate?
The canonical SMILES for amino (NE)-N-[(3-methyl-4-methylsulfanylphenyl)methylidene]carbamimidothioate is [H]/N=C(/N=C/c1ccc(SC)c(C)c1)SN.
What is the InChIKey of amino (NE)-N-[(3-methyl-4-methylsulfanylphenyl)methylidene]carbamimidothioate?
The InChIKey is IETGXDBZDSAJMN-MNGIZWTHSA-N. The full InChI is InChI=1S/C10H13N3S2/c1-7-5-8(3-4-9(7)14-2)6-13-10(11)15-12/h3-6,11H,12H2,1-2H3/b11-10-,13-6+.
What are the key properties of amino (NE)-N-[(3-methyl-4-methylsulfanylphenyl)methylidene]carbamimidothioate?
amino (NE)-N-[(3-methyl-4-methylsulfanylphenyl)methylidene]carbamimidothioate has a molecular weight of 239.37 g/mol, XLogP of 2.68, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for amino (NE)-N-[(3-methyl-4-methylsulfanylphenyl)methylidene]carbamimidothioate is sourced from PubChem (CID 5354449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).