(3-cyano-3,3-diphenylpropyl) N-[2-(dimethylamino)ethyl]carbamodithioate

C21H25N3S2 — CID 53330773

IUPAC(3-cyano-3,3-diphenylpropyl) N-[2-(dimethylamino)ethyl]carbamodithioate
SMILESCN(C)CCNC(=S)SCCC(C#N)(c1ccccc1)c1ccccc1
InChIInChI=1S/C21H25N3S2/c1-24(2)15-14-23-20(25)26-16-13-21(17-22,18-9-5-3-6-10-18)19-11-7-4-8-12-19/h3-12H,13-16H2,1-2H3,(H,23,25)
InChIKeyNNKHHJZMHVPNBC-UHFFFAOYSA-N
MW383.59 g/mol
LogP4.06
Rot. Bonds8

About (3-cyano-3,3-diphenylpropyl) N-[2-(dimethylamino)ethyl]carbamodithioate

(3-cyano-3,3-diphenylpropyl) N-[2-(dimethylamino)ethyl]carbamodithioate (PubChem CID 53330773) has the molecular formula C21H25N3S2 and a molecular weight of 383.59 g/mol. Its IUPAC name is (3-cyano-3,3-diphenylpropyl) N-[2-(dimethylamino)ethyl]carbamodithioate.

Molecular Properties

Compound Name(3-cyano-3,3-diphenylpropyl) N-[2-(dimethylamino)ethyl]carbamodithioate
PubChem CID53330773
Molecular FormulaC21H25N3S2
Molecular Weight383.59 g/mol
Exact Mass383.15
IUPAC Name(3-cyano-3,3-diphenylpropyl) N-[2-(dimethylamino)ethyl]carbamodithioate
SMILESCN(C)CCNC(=S)SCCC(C#N)(c1ccccc1)c1ccccc1
InChIInChI=1S/C21H25N3S2/c1-24(2)15-14-23-20(25)26-16-13-21(17-22,18-9-5-3-6-10-18)19-11-7-4-8-12-19/h3-12H,13-16H2,1-2H3,(H,23,25)
InChIKeyNNKHHJZMHVPNBC-UHFFFAOYSA-N
XLogP4.06
TPSA39.06 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.59
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3-cyano-3,3-diphenylpropyl) N-[2-(dimethylamino)ethyl]carbamodithioate?
The IUPAC name of (3-cyano-3,3-diphenylpropyl) N-[2-(dimethylamino)ethyl]carbamodithioate (CID 53330773) is (3-cyano-3,3-diphenylpropyl) N-[2-(dimethylamino)ethyl]carbamodithioate.
What is the SMILES notation for (3-cyano-3,3-diphenylpropyl) N-[2-(dimethylamino)ethyl]carbamodithioate?
The canonical SMILES for (3-cyano-3,3-diphenylpropyl) N-[2-(dimethylamino)ethyl]carbamodithioate is CN(C)CCNC(=S)SCCC(C#N)(c1ccccc1)c1ccccc1.
What is the InChIKey of (3-cyano-3,3-diphenylpropyl) N-[2-(dimethylamino)ethyl]carbamodithioate?
The InChIKey is NNKHHJZMHVPNBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3S2/c1-24(2)15-14-23-20(25)26-16-13-21(17-22,18-9-5-3-6-10-18)19-11-7-4-8-12-19/h3-12H,13-16H2,1-2H3,(H,23,25).
What are the key properties of (3-cyano-3,3-diphenylpropyl) N-[2-(dimethylamino)ethyl]carbamodithioate?
(3-cyano-3,3-diphenylpropyl) N-[2-(dimethylamino)ethyl]carbamodithioate has a molecular weight of 383.59 g/mol, XLogP of 4.06, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-cyano-3,3-diphenylpropyl) N-[2-(dimethylamino)ethyl]carbamodithioate is sourced from PubChem (CID 53330773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).