decan-1-amine;decylcarbamodithioic acid

C21H46N2S2 — CID 71332408

IUPACdecan-1-amine;decylcarbamodithioic acid
SMILESCCCCCCCCCCN.CCCCCCCCCCNC(=S)S
InChIInChI=1S/C11H23NS2.C10H23N/c1-2-3-4-5-6-7-8-9-10-12-11(13)14;1-2-3-4-5-6-7-8-9-10-11/h2-10H2,1H3,(H2,12,13,14);2-11H2,1H3
InChIKeyKRQARHXNUDORQK-UHFFFAOYSA-N
MW390.75 g/mol
LogP7.02
Rot. Bonds17

About decan-1-amine;decylcarbamodithioic acid

decan-1-amine;decylcarbamodithioic acid (PubChem CID 71332408) has the molecular formula C21H46N2S2 and a molecular weight of 390.75 g/mol. Its IUPAC name is decan-1-amine;decylcarbamodithioic acid.

Molecular Properties

Compound Namedecan-1-amine;decylcarbamodithioic acid
PubChem CID71332408
Molecular FormulaC21H46N2S2
Molecular Weight390.75 g/mol
Exact Mass390.31
IUPAC Namedecan-1-amine;decylcarbamodithioic acid
SMILESCCCCCCCCCCN.CCCCCCCCCCNC(=S)S
InChIInChI=1S/C11H23NS2.C10H23N/c1-2-3-4-5-6-7-8-9-10-12-11(13)14;1-2-3-4-5-6-7-8-9-10-11/h2-10H2,1H3,(H2,12,13,14);2-11H2,1H3
InChIKeyKRQARHXNUDORQK-UHFFFAOYSA-N
XLogP7.02
TPSA38.05 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds17
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500390.75
LogP ≤ 57.02
H-Bond Donors ≤ 53
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'}

Analyze decan-1-amine;decylcarbamodithioic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

22-aminodocosylcarbamodithioic acid
CID 87691165
23-aminotricosylcarbamodithioic acid
CID 87691154
8-(dithiocarboxyamino)octylcarbamodithioic acid
CID 158913905
1-(4-aminobutyl)-3-[4-(hexadecylcarbamoylamino)butyl]urea
CID 101384576
1-(2-aminoethyl)-3-pentylthiourea
CID 87697549
1-(3-aminopropyl)-3-octadecylurea
CID 54170703
hexan-1-amine;N-hexylhexan-1-amine
CID 118077352
N'-pentyltridecane-1,13-diamine
CID 174397381
N'-dodecylheptane-1,7-diamine
CID 122537296
heptan-1-amine;N-nonylnonan-1-amine
CID 175163208
N-(4-aminobutyl)tetracosanamide
CID 171117181
N-(6-aminohexyl)dodecanamide
CID 13030555

Frequently Asked Questions

What is the IUPAC name of decan-1-amine;decylcarbamodithioic acid?
The IUPAC name of decan-1-amine;decylcarbamodithioic acid (CID 71332408) is decan-1-amine;decylcarbamodithioic acid.
What is the SMILES notation for decan-1-amine;decylcarbamodithioic acid?
The canonical SMILES for decan-1-amine;decylcarbamodithioic acid is CCCCCCCCCCN.CCCCCCCCCCNC(=S)S.
What is the InChIKey of decan-1-amine;decylcarbamodithioic acid?
The InChIKey is KRQARHXNUDORQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H23NS2.C10H23N/c1-2-3-4-5-6-7-8-9-10-12-11(13)14;1-2-3-4-5-6-7-8-9-10-11/h2-10H2,1H3,(H2,12,13,14);2-11H2,1H3.
What are the key properties of decan-1-amine;decylcarbamodithioic acid?
decan-1-amine;decylcarbamodithioic acid has a molecular weight of 390.75 g/mol, XLogP of 7.02, 17 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for decan-1-amine;decylcarbamodithioic acid is sourced from PubChem (CID 71332408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).