diethylcarbamodithioic acid;2-phenyl-N-prop-2-enylpropan-2-amine

C17H28N2S2 — CID 173385686

IUPACdiethylcarbamodithioic acid;2-phenyl-N-prop-2-enylpropan-2-amine
SMILESC=CCNC(C)(C)c1ccccc1.CCN(CC)C(=S)S
InChIInChI=1S/C12H17N.C5H11NS2/c1-4-10-13-12(2,3)11-8-6-5-7-9-11;1-3-6(4-2)5(7)8/h4-9,13H,1,10H2,2-3H3;3-4H2,1-2H3,(H,7,8)
InChIKeyVAWOSKXELBGELG-UHFFFAOYSA-N
MW324.56 g/mol
LogP4.24
Rot. Bonds6

About diethylcarbamodithioic acid;2-phenyl-N-prop-2-enylpropan-2-amine

diethylcarbamodithioic acid;2-phenyl-N-prop-2-enylpropan-2-amine (PubChem CID 173385686) has the molecular formula C17H28N2S2 and a molecular weight of 324.56 g/mol. Its IUPAC name is diethylcarbamodithioic acid;2-phenyl-N-prop-2-enylpropan-2-amine.

Molecular Properties

Compound Namediethylcarbamodithioic acid;2-phenyl-N-prop-2-enylpropan-2-amine
PubChem CID173385686
Molecular FormulaC17H28N2S2
Molecular Weight324.56 g/mol
Exact Mass324.17
IUPAC Namediethylcarbamodithioic acid;2-phenyl-N-prop-2-enylpropan-2-amine
SMILESC=CCNC(C)(C)c1ccccc1.CCN(CC)C(=S)S
InChIInChI=1S/C12H17N.C5H11NS2/c1-4-10-13-12(2,3)11-8-6-5-7-9-11;1-3-6(4-2)5(7)8/h4-9,13H,1,10H2,2-3H3;3-4H2,1-2H3,(H,7,8)
InChIKeyVAWOSKXELBGELG-UHFFFAOYSA-N
XLogP4.24
TPSA15.27 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.56
LogP ≤ 54.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'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

butanedioic acid;bis(2-phenyl-N-prop-2-enylpropan-2-amine)
CID 173249762
3-phenyl-N-prop-2-enylpentan-3-amine
CID 174436500
diethylcarbamodithioic acid;prop-2-en-1-amine
CID 173061027
N-ethylprop-2-en-1-amine;ethyl(prop-2-enyl)carbamodithioic acid
CID 88674834
benzyl(propyl)carbamodithioic acid
CID 154265529
alumane;diethylcarbamodithioic acid
CID 174602064
diethylcarbamodithioic acid;lanthanum
CID 174709287
O-ethyl N-(2-phenylpropan-2-yl)carbamothioate
CID 101474964
sodium;diethylcarbamodithioic acid;hydride
CID 173014233
CID 87899973
CID 87899973
N-ethyl-N-methyl-2-phenylpent-4-en-2-amine
CID 174778712
diethylcarbamodithioic acid;N-ethylethanamine
CID 15201

Frequently Asked Questions

What is the IUPAC name of diethylcarbamodithioic acid;2-phenyl-N-prop-2-enylpropan-2-amine?
The IUPAC name of diethylcarbamodithioic acid;2-phenyl-N-prop-2-enylpropan-2-amine (CID 173385686) is diethylcarbamodithioic acid;2-phenyl-N-prop-2-enylpropan-2-amine.
What is the SMILES notation for diethylcarbamodithioic acid;2-phenyl-N-prop-2-enylpropan-2-amine?
The canonical SMILES for diethylcarbamodithioic acid;2-phenyl-N-prop-2-enylpropan-2-amine is C=CCNC(C)(C)c1ccccc1.CCN(CC)C(=S)S.
What is the InChIKey of diethylcarbamodithioic acid;2-phenyl-N-prop-2-enylpropan-2-amine?
The InChIKey is VAWOSKXELBGELG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N.C5H11NS2/c1-4-10-13-12(2,3)11-8-6-5-7-9-11;1-3-6(4-2)5(7)8/h4-9,13H,1,10H2,2-3H3;3-4H2,1-2H3,(H,7,8).
What are the key properties of diethylcarbamodithioic acid;2-phenyl-N-prop-2-enylpropan-2-amine?
diethylcarbamodithioic acid;2-phenyl-N-prop-2-enylpropan-2-amine has a molecular weight of 324.56 g/mol, XLogP of 4.24, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for diethylcarbamodithioic acid;2-phenyl-N-prop-2-enylpropan-2-amine is sourced from PubChem (CID 173385686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).