dicyclohexylazanium;N,N-dicyclohexylcarbamodithioate

C25H46N2S2 — CID 159574722

IUPACdicyclohexylazanium;N,N-dicyclohexylcarbamodithioate
SMILESC1CCC([NH2+]C2CCCCC2)CC1.S=C([S-])N(C1CCCCC1)C1CCCCC1
InChIInChI=1S/C13H23NS2.C12H23N/c15-13(16)14(11-7-3-1-4-8-11)12-9-5-2-6-10-12;1-3-7-11(8-4-1)13-12-9-5-2-6-10-12/h11-12H,1-10H2,(H,15,16);11-13H,1-10H2
InChIKeyMIGIJJNTKWKQNX-UHFFFAOYSA-N
MW438.79 g/mol
LogP6.00
Rot. Bonds4

About dicyclohexylazanium;N,N-dicyclohexylcarbamodithioate

dicyclohexylazanium;N,N-dicyclohexylcarbamodithioate (PubChem CID 159574722) has the molecular formula C25H46N2S2 and a molecular weight of 438.79 g/mol. Its IUPAC name is dicyclohexylazanium;N,N-dicyclohexylcarbamodithioate.

Molecular Properties

Compound Namedicyclohexylazanium;N,N-dicyclohexylcarbamodithioate
PubChem CID159574722
Molecular FormulaC25H46N2S2
Molecular Weight438.79 g/mol
Exact Mass438.31
IUPAC Namedicyclohexylazanium;N,N-dicyclohexylcarbamodithioate
SMILESC1CCC([NH2+]C2CCCCC2)CC1.S=C([S-])N(C1CCCCC1)C1CCCCC1
InChIInChI=1S/C13H23NS2.C12H23N/c15-13(16)14(11-7-3-1-4-8-11)12-9-5-2-6-10-12;1-3-7-11(8-4-1)13-12-9-5-2-6-10-12/h11-12H,1-10H2,(H,15,16);11-13H,1-10H2
InChIKeyMIGIJJNTKWKQNX-UHFFFAOYSA-N
XLogP6.00
TPSA19.85 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.79
LogP ≤ 56.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}, {'alert_name': 'thiol_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of dicyclohexylazanium;N,N-dicyclohexylcarbamodithioate?
The IUPAC name of dicyclohexylazanium;N,N-dicyclohexylcarbamodithioate (CID 159574722) is dicyclohexylazanium;N,N-dicyclohexylcarbamodithioate.
What is the SMILES notation for dicyclohexylazanium;N,N-dicyclohexylcarbamodithioate?
The canonical SMILES for dicyclohexylazanium;N,N-dicyclohexylcarbamodithioate is C1CCC([NH2+]C2CCCCC2)CC1.S=C([S-])N(C1CCCCC1)C1CCCCC1.
What is the InChIKey of dicyclohexylazanium;N,N-dicyclohexylcarbamodithioate?
The InChIKey is MIGIJJNTKWKQNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23NS2.C12H23N/c15-13(16)14(11-7-3-1-4-8-11)12-9-5-2-6-10-12;1-3-7-11(8-4-1)13-12-9-5-2-6-10-12/h11-12H,1-10H2,(H,15,16);11-13H,1-10H2.
What are the key properties of dicyclohexylazanium;N,N-dicyclohexylcarbamodithioate?
dicyclohexylazanium;N,N-dicyclohexylcarbamodithioate has a molecular weight of 438.79 g/mol, XLogP of 6.00, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for dicyclohexylazanium;N,N-dicyclohexylcarbamodithioate is sourced from PubChem (CID 159574722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).