ethyl N'-[4-(dimethylamino)phenyl]carbamimidothioate

C11H17N3S — CID 10704325

IUPACethyl N'-[4-(dimethylamino)phenyl]carbamimidothioate
SMILESCCS/C(N)=N\c1ccc(N(C)C)cc1
InChIInChI=1S/C11H17N3S/c1-4-15-11(12)13-9-5-7-10(8-6-9)14(2)3/h5-8H,4H2,1-3H3,(H2,12,13)
InChIKeyIJTOEDSMBVFTHY-UHFFFAOYSA-N
MW223.34 g/mol
LogP2.45
Rot. Bonds3

About ethyl N'-[4-(dimethylamino)phenyl]carbamimidothioate

ethyl N'-[4-(dimethylamino)phenyl]carbamimidothioate (PubChem CID 10704325) has the molecular formula C11H17N3S and a molecular weight of 223.34 g/mol. Its IUPAC name is ethyl N'-[4-(dimethylamino)phenyl]carbamimidothioate.

Molecular Properties

Compound Nameethyl N'-[4-(dimethylamino)phenyl]carbamimidothioate
PubChem CID10704325
Molecular FormulaC11H17N3S
Molecular Weight223.34 g/mol
Exact Mass223.11
IUPAC Nameethyl N'-[4-(dimethylamino)phenyl]carbamimidothioate
SMILESCCS/C(N)=N\c1ccc(N(C)C)cc1
InChIInChI=1S/C11H17N3S/c1-4-15-11(12)13-9-5-7-10(8-6-9)14(2)3/h5-8H,4H2,1-3H3,(H2,12,13)
InChIKeyIJTOEDSMBVFTHY-UHFFFAOYSA-N
XLogP2.45
TPSA41.62 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.34
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'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 ethyl N'-[4-(dimethylamino)phenyl]carbamimidothioate?
The IUPAC name of ethyl N'-[4-(dimethylamino)phenyl]carbamimidothioate (CID 10704325) is ethyl N'-[4-(dimethylamino)phenyl]carbamimidothioate.
What is the SMILES notation for ethyl N'-[4-(dimethylamino)phenyl]carbamimidothioate?
The canonical SMILES for ethyl N'-[4-(dimethylamino)phenyl]carbamimidothioate is CCS/C(N)=N\c1ccc(N(C)C)cc1.
What is the InChIKey of ethyl N'-[4-(dimethylamino)phenyl]carbamimidothioate?
The InChIKey is IJTOEDSMBVFTHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17N3S/c1-4-15-11(12)13-9-5-7-10(8-6-9)14(2)3/h5-8H,4H2,1-3H3,(H2,12,13).
What are the key properties of ethyl N'-[4-(dimethylamino)phenyl]carbamimidothioate?
ethyl N'-[4-(dimethylamino)phenyl]carbamimidothioate has a molecular weight of 223.34 g/mol, XLogP of 2.45, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N'-[4-(dimethylamino)phenyl]carbamimidothioate is sourced from PubChem (CID 10704325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).