(Z)-2-isocyano-3-phenylprop-2-enethioamide

C10H8N2S — CID 140847112

IUPAC(Z)-2-isocyano-3-phenylprop-2-enethioamide
SMILES[C-]#[N+]/C(=C\c1ccccc1)C(N)=S
InChIInChI=1S/C10H8N2S/c1-12-9(10(11)13)7-8-5-3-2-4-6-8/h2-7H,(H2,11,13)/b9-7-
InChIKeyNTGFBJZDQNBQOW-CLFYSBASSA-N
MW188.25 g/mol
LogP2.23
Rot. Bonds2

About (Z)-2-isocyano-3-phenylprop-2-enethioamide

(Z)-2-isocyano-3-phenylprop-2-enethioamide (PubChem CID 140847112) has the molecular formula C10H8N2S and a molecular weight of 188.25 g/mol. Its IUPAC name is (Z)-2-isocyano-3-phenylprop-2-enethioamide.

Molecular Properties

Compound Name(Z)-2-isocyano-3-phenylprop-2-enethioamide
PubChem CID140847112
Molecular FormulaC10H8N2S
Molecular Weight188.25 g/mol
Exact Mass188.04
IUPAC Name(Z)-2-isocyano-3-phenylprop-2-enethioamide
SMILES[C-]#[N+]/C(=C\c1ccccc1)C(N)=S
InChIInChI=1S/C10H8N2S/c1-12-9(10(11)13)7-8-5-3-2-4-6-8/h2-7H,(H2,11,13)/b9-7-
InChIKeyNTGFBJZDQNBQOW-CLFYSBASSA-N
XLogP2.23
TPSA30.38 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.25
LogP ≤ 52.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (Z)-2-isocyano-3-phenylprop-2-enethioamide?
The IUPAC name of (Z)-2-isocyano-3-phenylprop-2-enethioamide (CID 140847112) is (Z)-2-isocyano-3-phenylprop-2-enethioamide.
What is the SMILES notation for (Z)-2-isocyano-3-phenylprop-2-enethioamide?
The canonical SMILES for (Z)-2-isocyano-3-phenylprop-2-enethioamide is [C-]#[N+]/C(=C\c1ccccc1)C(N)=S.
What is the InChIKey of (Z)-2-isocyano-3-phenylprop-2-enethioamide?
The InChIKey is NTGFBJZDQNBQOW-CLFYSBASSA-N. The full InChI is InChI=1S/C10H8N2S/c1-12-9(10(11)13)7-8-5-3-2-4-6-8/h2-7H,(H2,11,13)/b9-7-.
What are the key properties of (Z)-2-isocyano-3-phenylprop-2-enethioamide?
(Z)-2-isocyano-3-phenylprop-2-enethioamide has a molecular weight of 188.25 g/mol, XLogP of 2.23, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-isocyano-3-phenylprop-2-enethioamide is sourced from PubChem (CID 140847112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).