ethyl N-[amino(phenyl)methylidene]carbamodithioate

C10H12N2S2 — CID 174055127

IUPACethyl N-[amino(phenyl)methylidene]carbamodithioate
SMILESCCSC(=S)N=C(N)c1ccccc1
InChIInChI=1S/C10H12N2S2/c1-2-14-10(13)12-9(11)8-6-4-3-5-7-8/h3-7H,2H2,1H3,(H2,11,12,13)
InChIKeyPLDAUPMOKFCZDM-UHFFFAOYSA-N
MW224.35 g/mol
LogP2.43
Rot. Bonds2

About ethyl N-[amino(phenyl)methylidene]carbamodithioate

ethyl N-[amino(phenyl)methylidene]carbamodithioate (PubChem CID 174055127) has the molecular formula C10H12N2S2 and a molecular weight of 224.35 g/mol. Its IUPAC name is ethyl N-[amino(phenyl)methylidene]carbamodithioate.

Molecular Properties

Compound Nameethyl N-[amino(phenyl)methylidene]carbamodithioate
PubChem CID174055127
Molecular FormulaC10H12N2S2
Molecular Weight224.35 g/mol
Exact Mass224.04
IUPAC Nameethyl N-[amino(phenyl)methylidene]carbamodithioate
SMILESCCSC(=S)N=C(N)c1ccccc1
InChIInChI=1S/C10H12N2S2/c1-2-14-10(13)12-9(11)8-6-4-3-5-7-8/h3-7H,2H2,1H3,(H2,11,12,13)
InChIKeyPLDAUPMOKFCZDM-UHFFFAOYSA-N
XLogP2.43
TPSA38.38 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.35
LogP ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl N-[amino(phenyl)methylidene]carbamodithioate?
The IUPAC name of ethyl N-[amino(phenyl)methylidene]carbamodithioate (CID 174055127) is ethyl N-[amino(phenyl)methylidene]carbamodithioate.
What is the SMILES notation for ethyl N-[amino(phenyl)methylidene]carbamodithioate?
The canonical SMILES for ethyl N-[amino(phenyl)methylidene]carbamodithioate is CCSC(=S)N=C(N)c1ccccc1.
What is the InChIKey of ethyl N-[amino(phenyl)methylidene]carbamodithioate?
The InChIKey is PLDAUPMOKFCZDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12N2S2/c1-2-14-10(13)12-9(11)8-6-4-3-5-7-8/h3-7H,2H2,1H3,(H2,11,12,13).
What are the key properties of ethyl N-[amino(phenyl)methylidene]carbamodithioate?
ethyl N-[amino(phenyl)methylidene]carbamodithioate has a molecular weight of 224.35 g/mol, XLogP of 2.43, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[amino(phenyl)methylidene]carbamodithioate is sourced from PubChem (CID 174055127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).