(2E,3E)-2,3-bis[amino-di(propan-2-yloxy)phosphinothioylsulfanylmethylidene]butanedinitrile

C18H32N4O4P2S4 — CID 91714210

IUPAC(2E,3E)-2,3-bis[amino-di(propan-2-yloxy)phosphinothioylsulfanylmethylidene]butanedinitrile
SMILESCC(C)OP(=S)(OC(C)C)S/C(N)=C(C#N)\C(C#N)=C(\N)SP(=S)(OC(C)C)OC(C)C
InChIInChI=1S/C18H32N4O4P2S4/c1-11(2)23-27(29,24-12(3)4)31-17(21)15(9-19)16(10-20)18(22)32-28(30,25-13(5)6)26-14(7)8/h11-14H,21-22H2,1-8H3/b17-15-,18-16-
InChIKeyJJTRDWDNOFRIAM-IQRFGFHNSA-N
MW558.69 g/mol
LogP5.99
Rot. Bonds13

About (2E,3E)-2,3-bis[amino-di(propan-2-yloxy)phosphinothioylsulfanylmethylidene]butanedinitrile

(2E,3E)-2,3-bis[amino-di(propan-2-yloxy)phosphinothioylsulfanylmethylidene]butanedinitrile (PubChem CID 91714210) has the molecular formula C18H32N4O4P2S4 and a molecular weight of 558.69 g/mol. Its IUPAC name is (2E,3E)-2,3-bis[amino-di(propan-2-yloxy)phosphinothioylsulfanylmethylidene]butanedinitrile.

Molecular Properties

Compound Name(2E,3E)-2,3-bis[amino-di(propan-2-yloxy)phosphinothioylsulfanylmethylidene]butanedinitrile
PubChem CID91714210
Molecular FormulaC18H32N4O4P2S4
Molecular Weight558.69 g/mol
Exact Mass558.08
IUPAC Name(2E,3E)-2,3-bis[amino-di(propan-2-yloxy)phosphinothioylsulfanylmethylidene]butanedinitrile
SMILESCC(C)OP(=S)(OC(C)C)S/C(N)=C(C#N)\C(C#N)=C(\N)SP(=S)(OC(C)C)OC(C)C
InChIInChI=1S/C18H32N4O4P2S4/c1-11(2)23-27(29,24-12(3)4)31-17(21)15(9-19)16(10-20)18(22)32-28(30,25-13(5)6)26-14(7)8/h11-14H,21-22H2,1-8H3/b17-15-,18-16-
InChIKeyJJTRDWDNOFRIAM-IQRFGFHNSA-N
XLogP5.99
TPSA136.54 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds13
Heavy Atoms32
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500558.69
LogP ≤ 55.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze (2E,3E)-2,3-bis[amino-di(propan-2-yloxy)phosphinothioylsulfanylmethylidene]butanedinitrile with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2E,3E)-2,3-bis[amino-di(propan-2-yloxy)phosphinothioylsulfanylmethylidene]butanedinitrile?
The IUPAC name of (2E,3E)-2,3-bis[amino-di(propan-2-yloxy)phosphinothioylsulfanylmethylidene]butanedinitrile (CID 91714210) is (2E,3E)-2,3-bis[amino-di(propan-2-yloxy)phosphinothioylsulfanylmethylidene]butanedinitrile.
What is the SMILES notation for (2E,3E)-2,3-bis[amino-di(propan-2-yloxy)phosphinothioylsulfanylmethylidene]butanedinitrile?
The canonical SMILES for (2E,3E)-2,3-bis[amino-di(propan-2-yloxy)phosphinothioylsulfanylmethylidene]butanedinitrile is CC(C)OP(=S)(OC(C)C)S/C(N)=C(C#N)\C(C#N)=C(\N)SP(=S)(OC(C)C)OC(C)C.
What is the InChIKey of (2E,3E)-2,3-bis[amino-di(propan-2-yloxy)phosphinothioylsulfanylmethylidene]butanedinitrile?
The InChIKey is JJTRDWDNOFRIAM-IQRFGFHNSA-N. The full InChI is InChI=1S/C18H32N4O4P2S4/c1-11(2)23-27(29,24-12(3)4)31-17(21)15(9-19)16(10-20)18(22)32-28(30,25-13(5)6)26-14(7)8/h11-14H,21-22H2,1-8H3/b17-15-,18-16-.
What are the key properties of (2E,3E)-2,3-bis[amino-di(propan-2-yloxy)phosphinothioylsulfanylmethylidene]butanedinitrile?
(2E,3E)-2,3-bis[amino-di(propan-2-yloxy)phosphinothioylsulfanylmethylidene]butanedinitrile has a molecular weight of 558.69 g/mol, XLogP of 5.99, 13 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,3E)-2,3-bis[amino-di(propan-2-yloxy)phosphinothioylsulfanylmethylidene]butanedinitrile is sourced from PubChem (CID 91714210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).