phenyl N,N-bis(prop-2-enyl)carbamodithioate

C13H15NS2 — CID 88757066

IUPACphenyl N,N-bis(prop-2-enyl)carbamodithioate
SMILESC=CCN(CC=C)C(=S)Sc1ccccc1
InChIInChI=1S/C13H15NS2/c1-3-10-14(11-4-2)13(15)16-12-8-6-5-7-9-12/h3-9H,1-2,10-11H2
InChIKeyYDDNLHDDTAKLMO-UHFFFAOYSA-N
MW249.40 g/mol
LogP3.74
Rot. Bonds5

About phenyl N,N-bis(prop-2-enyl)carbamodithioate

phenyl N,N-bis(prop-2-enyl)carbamodithioate (PubChem CID 88757066) has the molecular formula C13H15NS2 and a molecular weight of 249.40 g/mol. Its IUPAC name is phenyl N,N-bis(prop-2-enyl)carbamodithioate.

Molecular Properties

Compound Namephenyl N,N-bis(prop-2-enyl)carbamodithioate
PubChem CID88757066
Molecular FormulaC13H15NS2
Molecular Weight249.40 g/mol
Exact Mass249.06
IUPAC Namephenyl N,N-bis(prop-2-enyl)carbamodithioate
SMILESC=CCN(CC=C)C(=S)Sc1ccccc1
InChIInChI=1S/C13H15NS2/c1-3-10-14(11-4-2)13(15)16-12-8-6-5-7-9-12/h3-9H,1-2,10-11H2
InChIKeyYDDNLHDDTAKLMO-UHFFFAOYSA-N
XLogP3.74
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.40
LogP ≤ 53.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of phenyl N,N-bis(prop-2-enyl)carbamodithioate?
The IUPAC name of phenyl N,N-bis(prop-2-enyl)carbamodithioate (CID 88757066) is phenyl N,N-bis(prop-2-enyl)carbamodithioate.
What is the SMILES notation for phenyl N,N-bis(prop-2-enyl)carbamodithioate?
The canonical SMILES for phenyl N,N-bis(prop-2-enyl)carbamodithioate is C=CCN(CC=C)C(=S)Sc1ccccc1.
What is the InChIKey of phenyl N,N-bis(prop-2-enyl)carbamodithioate?
The InChIKey is YDDNLHDDTAKLMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NS2/c1-3-10-14(11-4-2)13(15)16-12-8-6-5-7-9-12/h3-9H,1-2,10-11H2.
What are the key properties of phenyl N,N-bis(prop-2-enyl)carbamodithioate?
phenyl N,N-bis(prop-2-enyl)carbamodithioate has a molecular weight of 249.40 g/mol, XLogP of 3.74, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl N,N-bis(prop-2-enyl)carbamodithioate is sourced from PubChem (CID 88757066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).