2-(butylamino)cyclopentene-1-carbodithioic acid

C10H17NS2 — CID 3037442

IUPAC2-(butylamino)cyclopentene-1-carbodithioic acid
SMILESCCCCNC1=C(C(=S)S)CCC1
InChIInChI=1S/C10H17NS2/c1-2-3-7-11-9-6-4-5-8(9)10(12)13/h11H,2-7H2,1H3,(H,12,13)
InChIKeyLYWRKJCTJRPQBW-UHFFFAOYSA-N
MW215.39 g/mol
LogP3.07
Rot. Bonds5

About 2-(butylamino)cyclopentene-1-carbodithioic acid

2-(butylamino)cyclopentene-1-carbodithioic acid (PubChem CID 3037442) has the molecular formula C10H17NS2 and a molecular weight of 215.39 g/mol. Its IUPAC name is 2-(butylamino)cyclopentene-1-carbodithioic acid.

Molecular Properties

Compound Name2-(butylamino)cyclopentene-1-carbodithioic acid
PubChem CID3037442
Molecular FormulaC10H17NS2
Molecular Weight215.39 g/mol
Exact Mass215.08
IUPAC Name2-(butylamino)cyclopentene-1-carbodithioic acid
SMILESCCCCNC1=C(C(=S)S)CCC1
InChIInChI=1S/C10H17NS2/c1-2-3-7-11-9-6-4-5-8(9)10(12)13/h11H,2-7H2,1H3,(H,12,13)
InChIKeyLYWRKJCTJRPQBW-UHFFFAOYSA-N
XLogP3.07
TPSA12.03 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.39
LogP ≤ 53.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

Methyl 2-(cyclohexylamino)cyclopentene-1-carbodithioate
CID 92017290
1-Cyclopentene-1-carbodithioic acid, 2-(methylamino)-
CID 3037441
2-[6-[(2-Dithiocarboxycyclopenten-1-yl)amino]hexylamino]cyclopentene-1-carbodithioic acid
CID 5168019
1-Cyclopentene-1-carbodithioic acid, 2-(ethylamino)-
CID 12048707
[2-(Ethylamino)cyclopentene-1-carbothioyl]sulfanyl 2-(ethylamino)cyclopentene-1-carbodithioate
CID 12851427
2-(Prop-2-enylamino)cyclopentene-1-carbodithioic acid
CID 12940789
2-(3-Methylbutylamino)cyclopentene-1-carbodithioic acid
CID 12940791
2-(Cyclohexylamino)cyclopentene-1-carbodithioic acid
CID 12940794
Methyl 2-(2-aminoethylamino)cyclopentene-1-carbodithioate
CID 15773377
2-(2,2-Dimethylpropylamino)cyclopentene-1-carbodithioic acid
CID 20343358
1-[2-(Methylamino)cyclopenten-1-yl]propane-2-thione
CID 58059482
4,5-diethyl-2-methyl-2,3-dihydro-1H-pyrrole
CID 59163899

Frequently Asked Questions

What is the IUPAC name of 2-(butylamino)cyclopentene-1-carbodithioic acid?
The IUPAC name of 2-(butylamino)cyclopentene-1-carbodithioic acid (CID 3037442) is 2-(butylamino)cyclopentene-1-carbodithioic acid.
What is the SMILES notation for 2-(butylamino)cyclopentene-1-carbodithioic acid?
The canonical SMILES for 2-(butylamino)cyclopentene-1-carbodithioic acid is CCCCNC1=C(C(=S)S)CCC1.
What is the InChIKey of 2-(butylamino)cyclopentene-1-carbodithioic acid?
The InChIKey is LYWRKJCTJRPQBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17NS2/c1-2-3-7-11-9-6-4-5-8(9)10(12)13/h11H,2-7H2,1H3,(H,12,13).
What are the key properties of 2-(butylamino)cyclopentene-1-carbodithioic acid?
2-(butylamino)cyclopentene-1-carbodithioic acid has a molecular weight of 215.39 g/mol, XLogP of 3.07, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(butylamino)cyclopentene-1-carbodithioic acid is sourced from PubChem (CID 3037442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).