benzenecarbodithioic acid;N-propylpropan-1-amine

C13H21NS2 — CID 71406753

IUPACbenzenecarbodithioic acid;N-propylpropan-1-amine
SMILESCCCNCCC.S=C(S)c1ccccc1
InChIInChI=1S/C7H6S2.C6H15N/c8-7(9)6-4-2-1-3-5-6;1-3-5-7-6-4-2/h1-5H,(H,8,9);7H,3-6H2,1-2H3
InChIKeyKKXDQVSVAJLLNS-UHFFFAOYSA-N
MW255.45 g/mol
LogP3.69
Rot. Bonds5

About benzenecarbodithioic acid;N-propylpropan-1-amine

benzenecarbodithioic acid;N-propylpropan-1-amine (PubChem CID 71406753) has the molecular formula C13H21NS2 and a molecular weight of 255.45 g/mol. Its IUPAC name is benzenecarbodithioic acid;N-propylpropan-1-amine.

Molecular Properties

Compound Namebenzenecarbodithioic acid;N-propylpropan-1-amine
PubChem CID71406753
Molecular FormulaC13H21NS2
Molecular Weight255.45 g/mol
Exact Mass255.11
IUPAC Namebenzenecarbodithioic acid;N-propylpropan-1-amine
SMILESCCCNCCC.S=C(S)c1ccccc1
InChIInChI=1S/C7H6S2.C6H15N/c8-7(9)6-4-2-1-3-5-6;1-3-5-7-6-4-2/h1-5H,(H,8,9);7H,3-6H2,1-2H3
InChIKeyKKXDQVSVAJLLNS-UHFFFAOYSA-N
XLogP3.69
TPSA12.03 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.45
LogP ≤ 53.69
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

benzenecarbodithioic acid;methane
CID 174693239
benzenecarbodithioic acid;rhenium
CID 174694582
1-phenyl-2-[2-(propylamino)ethylamino]ethanone
CID 69282743
N-[2-oxo-2-[2-(propylamino)ethylamino]ethyl]benzamide
CID 62658623
2-[2-(propylamino)ethoxy]ethyl benzoate
CID 82532615
N-(2-phenoxyethyl)propan-1-amine
CID 6453152
3-phenyl-N-propylpropan-1-amine;hydrochloride
CID 75357720
1,3-diphenylpropane-1,3-dithione
CID 23346868
N-[2-(1,3-dihydroisoindol-2-yl)ethyl]propan-1-amine
CID 62204668
5-phenyl-N-propylpentan-1-amine
CID 62530615
N'-(4-phenylbutyl)-N-propylethane-1,2-diamine
CID 113405226
benzenecarbodithioic acid;2-hydroxyethyl 2-methylpropanoate
CID 86674215

Frequently Asked Questions

What is the IUPAC name of benzenecarbodithioic acid;N-propylpropan-1-amine?
The IUPAC name of benzenecarbodithioic acid;N-propylpropan-1-amine (CID 71406753) is benzenecarbodithioic acid;N-propylpropan-1-amine.
What is the SMILES notation for benzenecarbodithioic acid;N-propylpropan-1-amine?
The canonical SMILES for benzenecarbodithioic acid;N-propylpropan-1-amine is CCCNCCC.S=C(S)c1ccccc1.
What is the InChIKey of benzenecarbodithioic acid;N-propylpropan-1-amine?
The InChIKey is KKXDQVSVAJLLNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6S2.C6H15N/c8-7(9)6-4-2-1-3-5-6;1-3-5-7-6-4-2/h1-5H,(H,8,9);7H,3-6H2,1-2H3.
What are the key properties of benzenecarbodithioic acid;N-propylpropan-1-amine?
benzenecarbodithioic acid;N-propylpropan-1-amine has a molecular weight of 255.45 g/mol, XLogP of 3.69, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for benzenecarbodithioic acid;N-propylpropan-1-amine is sourced from PubChem (CID 71406753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).