2-(prop-2-enylamino)cyclopentene-1-carbodithioic acid

C9H13NS2 — CID 12940789

IUPAC2-(prop-2-enylamino)cyclopentene-1-carbodithioic acid
SMILESC=CCNC1=C(C(=S)S)CCC1
InChIInChI=1S/C9H13NS2/c1-2-6-10-8-5-3-4-7(8)9(11)12/h2,10H,1,3-6H2,(H,11,12)
InChIKeyPDXAROIYHIFMQN-UHFFFAOYSA-N
MW199.34 g/mol
LogP2.46
Rot. Bonds4

About 2-(prop-2-enylamino)cyclopentene-1-carbodithioic acid

2-(prop-2-enylamino)cyclopentene-1-carbodithioic acid (PubChem CID 12940789) has the molecular formula C9H13NS2 and a molecular weight of 199.34 g/mol. Its IUPAC name is 2-(prop-2-enylamino)cyclopentene-1-carbodithioic acid.

Molecular Properties

Compound Name2-(prop-2-enylamino)cyclopentene-1-carbodithioic acid
PubChem CID12940789
Molecular FormulaC9H13NS2
Molecular Weight199.34 g/mol
Exact Mass199.05
IUPAC Name2-(prop-2-enylamino)cyclopentene-1-carbodithioic acid
SMILESC=CCNC1=C(C(=S)S)CCC1
InChIInChI=1S/C9H13NS2/c1-2-6-10-8-5-3-4-7(8)9(11)12/h2,10H,1,3-6H2,(H,11,12)
InChIKeyPDXAROIYHIFMQN-UHFFFAOYSA-N
XLogP2.46
TPSA12.03 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.34
LogP ≤ 52.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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 2-(prop-2-enylamino)cyclopentene-1-carbodithioic acid?
The IUPAC name of 2-(prop-2-enylamino)cyclopentene-1-carbodithioic acid (CID 12940789) is 2-(prop-2-enylamino)cyclopentene-1-carbodithioic acid.
What is the SMILES notation for 2-(prop-2-enylamino)cyclopentene-1-carbodithioic acid?
The canonical SMILES for 2-(prop-2-enylamino)cyclopentene-1-carbodithioic acid is C=CCNC1=C(C(=S)S)CCC1.
What is the InChIKey of 2-(prop-2-enylamino)cyclopentene-1-carbodithioic acid?
The InChIKey is PDXAROIYHIFMQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13NS2/c1-2-6-10-8-5-3-4-7(8)9(11)12/h2,10H,1,3-6H2,(H,11,12).
What are the key properties of 2-(prop-2-enylamino)cyclopentene-1-carbodithioic acid?
2-(prop-2-enylamino)cyclopentene-1-carbodithioic acid has a molecular weight of 199.34 g/mol, XLogP of 2.46, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(prop-2-enylamino)cyclopentene-1-carbodithioic acid is sourced from PubChem (CID 12940789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).