pentyl(prop-2-enyl)carbamodithioic acid

C9H17NS2 — CID 87918210

IUPACpentyl(prop-2-enyl)carbamodithioic acid
SMILESC=CCN(CCCCC)C(=S)S
InChIInChI=1S/C9H17NS2/c1-3-5-6-8-10(7-4-2)9(11)12/h4H,2-3,5-8H2,1H3,(H,11,12)
InChIKeyDBFKRZHRAZLMEQ-UHFFFAOYSA-N
MW203.38 g/mol
LogP2.88
Rot. Bonds6

About pentyl(prop-2-enyl)carbamodithioic acid

pentyl(prop-2-enyl)carbamodithioic acid (PubChem CID 87918210) has the molecular formula C9H17NS2 and a molecular weight of 203.38 g/mol. Its IUPAC name is pentyl(prop-2-enyl)carbamodithioic acid.

Molecular Properties

Compound Namepentyl(prop-2-enyl)carbamodithioic acid
PubChem CID87918210
Molecular FormulaC9H17NS2
Molecular Weight203.38 g/mol
Exact Mass203.08
IUPAC Namepentyl(prop-2-enyl)carbamodithioic acid
SMILESC=CCN(CCCCC)C(=S)S
InChIInChI=1S/C9H17NS2/c1-3-5-6-8-10(7-4-2)9(11)12/h4H,2-3,5-8H2,1H3,(H,11,12)
InChIKeyDBFKRZHRAZLMEQ-UHFFFAOYSA-N
XLogP2.88
TPSA3.24 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.38
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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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Related Compounds

octadecyl(prop-2-enyl)carbamodithioic acid
CID 132820438
1-heptyl-1-prop-2-enylthiourea
CID 20555248
di(hexacosyl)carbamodithioic acid
CID 154512280
butyl(pentyl)carbamodithioic acid;copper
CID 174686574
dioctylcarbamodithioic acid;hydrate
CID 174703129
dipentylcarbamodithioic acid;sulfur monoxide
CID 158394198
bis(prop-2-enyl)carbamodithioic acid;zinc
CID 138400386
N-ethylprop-2-en-1-amine;ethyl(prop-2-enyl)carbamodithioic acid
CID 88674834
N-methyl-N-prop-2-enylhexadecan-1-amine
CID 100953658
CID 22164562
CID 22164562
bis(N,N-dipentylcarbamodithioate);zinc
CID 3544047
N-methyl-N-prop-2-enyloctadecan-1-amine;hydrochloride
CID 173181442

Frequently Asked Questions

What is the IUPAC name of pentyl(prop-2-enyl)carbamodithioic acid?
The IUPAC name of pentyl(prop-2-enyl)carbamodithioic acid (CID 87918210) is pentyl(prop-2-enyl)carbamodithioic acid.
What is the SMILES notation for pentyl(prop-2-enyl)carbamodithioic acid?
The canonical SMILES for pentyl(prop-2-enyl)carbamodithioic acid is C=CCN(CCCCC)C(=S)S.
What is the InChIKey of pentyl(prop-2-enyl)carbamodithioic acid?
The InChIKey is DBFKRZHRAZLMEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17NS2/c1-3-5-6-8-10(7-4-2)9(11)12/h4H,2-3,5-8H2,1H3,(H,11,12).
What are the key properties of pentyl(prop-2-enyl)carbamodithioic acid?
pentyl(prop-2-enyl)carbamodithioic acid has a molecular weight of 203.38 g/mol, XLogP of 2.88, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for pentyl(prop-2-enyl)carbamodithioic acid is sourced from PubChem (CID 87918210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).