ethyl(2-methylprop-2-enyl)carbamodithioic acid

C7H13NS2 — CID 88687504

IUPACethyl(2-methylprop-2-enyl)carbamodithioic acid
SMILESC=C(C)CN(CC)C(=S)S
InChIInChI=1S/C7H13NS2/c1-4-8(7(9)10)5-6(2)3/h2,4-5H2,1,3H3,(H,9,10)
InChIKeyPPGAAGUAAHLMEQ-UHFFFAOYSA-N
MW175.32 g/mol
LogP2.10
Rot. Bonds3

About ethyl(2-methylprop-2-enyl)carbamodithioic acid

ethyl(2-methylprop-2-enyl)carbamodithioic acid (PubChem CID 88687504) has the molecular formula C7H13NS2 and a molecular weight of 175.32 g/mol. Its IUPAC name is ethyl(2-methylprop-2-enyl)carbamodithioic acid.

Molecular Properties

Compound Nameethyl(2-methylprop-2-enyl)carbamodithioic acid
PubChem CID88687504
Molecular FormulaC7H13NS2
Molecular Weight175.32 g/mol
Exact Mass175.05
IUPAC Nameethyl(2-methylprop-2-enyl)carbamodithioic acid
SMILESC=C(C)CN(CC)C(=S)S
InChIInChI=1S/C7H13NS2/c1-4-8(7(9)10)5-6(2)3/h2,4-5H2,1,3H3,(H,9,10)
InChIKeyPPGAAGUAAHLMEQ-UHFFFAOYSA-N
XLogP2.10
TPSA3.24 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500175.32
LogP ≤ 52.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl(2-methylprop-2-enyl)carbamodithioic acid?
The IUPAC name of ethyl(2-methylprop-2-enyl)carbamodithioic acid (CID 88687504) is ethyl(2-methylprop-2-enyl)carbamodithioic acid.
What is the SMILES notation for ethyl(2-methylprop-2-enyl)carbamodithioic acid?
The canonical SMILES for ethyl(2-methylprop-2-enyl)carbamodithioic acid is C=C(C)CN(CC)C(=S)S.
What is the InChIKey of ethyl(2-methylprop-2-enyl)carbamodithioic acid?
The InChIKey is PPGAAGUAAHLMEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13NS2/c1-4-8(7(9)10)5-6(2)3/h2,4-5H2,1,3H3,(H,9,10).
What are the key properties of ethyl(2-methylprop-2-enyl)carbamodithioic acid?
ethyl(2-methylprop-2-enyl)carbamodithioic acid has a molecular weight of 175.32 g/mol, XLogP of 2.10, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl(2-methylprop-2-enyl)carbamodithioic acid is sourced from PubChem (CID 88687504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).