(E)-3-(dimethylamino)-2-(methylamino)-1-(methylideneamino)prop-1-ene-1-sulfinic acid;1,2,3,5,6,7-hexahydro-s-indacen-4-ylurea;molecular hydrogen

C20H35N5O3S — CID 142529504

IUPAC(E)-3-(dimethylamino)-2-(methylamino)-1-(methylideneamino)prop-1-ene-1-sulfinic acid;1,2,3,5,6,7-hexahydro-s-indacen-4-ylurea;molecular hydrogen
SMILESC=N/C(=C(/CN(C)C)NC)S(=O)O.NC(=O)Nc1c2c(cc3c1CCC3)CCC2.[H][H].[H][H]
InChIInChI=1S/C13H16N2O.C7H15N3O2S.2H2/c14-13(16)15-12-10-5-1-3-8(10)7-9-4-2-6-11(9)12;1-8-6(5-10(3)4)7(9-2)13(11)12;;/h7H,1-6H2,(H3,14,15,16);8H,2,5H2,1,3-4H3,(H,11,12);2*1H/b;7-6+;;
InChIKeyBNNSIFJOVDKXHO-MEAFHCEDSA-N
MW425.60 g/mol
LogP2.51
Rot. Bonds6

About (E)-3-(dimethylamino)-2-(methylamino)-1-(methylideneamino)prop-1-ene-1-sulfinic acid;1,2,3,5,6,7-hexahydro-s-indacen-4-ylurea;molecular hydrogen

(E)-3-(dimethylamino)-2-(methylamino)-1-(methylideneamino)prop-1-ene-1-sulfinic acid;1,2,3,5,6,7-hexahydro-s-indacen-4-ylurea;molecular hydrogen (PubChem CID 142529504) has the molecular formula C20H35N5O3S and a molecular weight of 425.60 g/mol. Its IUPAC name is (E)-3-(dimethylamino)-2-(methylamino)-1-(methylideneamino)prop-1-ene-1-sulfinic acid;1,2,3,5,6,7-hexahydro-s-indacen-4-ylurea;molecular hydrogen.

Molecular Properties

Compound Name(E)-3-(dimethylamino)-2-(methylamino)-1-(methylideneamino)prop-1-ene-1-sulfinic acid;1,2,3,5,6,7-hexahydro-s-indacen-4-ylurea;molecular hydrogen
PubChem CID142529504
Molecular FormulaC20H35N5O3S
Molecular Weight425.60 g/mol
Exact Mass425.25
IUPAC Name(E)-3-(dimethylamino)-2-(methylamino)-1-(methylideneamino)prop-1-ene-1-sulfinic acid;1,2,3,5,6,7-hexahydro-s-indacen-4-ylurea;molecular hydrogen
SMILESC=N/C(=C(/CN(C)C)NC)S(=O)O.NC(=O)Nc1c2c(cc3c1CCC3)CCC2.[H][H].[H][H]
InChIInChI=1S/C13H16N2O.C7H15N3O2S.2H2/c14-13(16)15-12-10-5-1-3-8(10)7-9-4-2-6-11(9)12;1-8-6(5-10(3)4)7(9-2)13(11)12;;/h7H,1-6H2,(H3,14,15,16);8H,2,5H2,1,3-4H3,(H,11,12);2*1H/b;7-6+;;
InChIKeyBNNSIFJOVDKXHO-MEAFHCEDSA-N
XLogP2.51
TPSA120.05 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.60
LogP ≤ 52.51
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'sulfinic_acid', 'substructure': 'N/A'}

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of (E)-3-(dimethylamino)-2-(methylamino)-1-(methylideneamino)prop-1-ene-1-sulfinic acid;1,2,3,5,6,7-hexahydro-s-indacen-4-ylurea;molecular hydrogen?
The IUPAC name of (E)-3-(dimethylamino)-2-(methylamino)-1-(methylideneamino)prop-1-ene-1-sulfinic acid;1,2,3,5,6,7-hexahydro-s-indacen-4-ylurea;molecular hydrogen (CID 142529504) is (E)-3-(dimethylamino)-2-(methylamino)-1-(methylideneamino)prop-1-ene-1-sulfinic acid;1,2,3,5,6,7-hexahydro-s-indacen-4-ylurea;molecular hydrogen.
What is the SMILES notation for (E)-3-(dimethylamino)-2-(methylamino)-1-(methylideneamino)prop-1-ene-1-sulfinic acid;1,2,3,5,6,7-hexahydro-s-indacen-4-ylurea;molecular hydrogen?
The canonical SMILES for (E)-3-(dimethylamino)-2-(methylamino)-1-(methylideneamino)prop-1-ene-1-sulfinic acid;1,2,3,5,6,7-hexahydro-s-indacen-4-ylurea;molecular hydrogen is C=N/C(=C(/CN(C)C)NC)S(=O)O.NC(=O)Nc1c2c(cc3c1CCC3)CCC2.[H][H].[H][H].
What is the InChIKey of (E)-3-(dimethylamino)-2-(methylamino)-1-(methylideneamino)prop-1-ene-1-sulfinic acid;1,2,3,5,6,7-hexahydro-s-indacen-4-ylurea;molecular hydrogen?
The InChIKey is BNNSIFJOVDKXHO-MEAFHCEDSA-N. The full InChI is InChI=1S/C13H16N2O.C7H15N3O2S.2H2/c14-13(16)15-12-10-5-1-3-8(10)7-9-4-2-6-11(9)12;1-8-6(5-10(3)4)7(9-2)13(11)12;;/h7H,1-6H2,(H3,14,15,16);8H,2,5H2,1,3-4H3,(H,11,12);2*1H/b;7-6+;;.
What are the key properties of (E)-3-(dimethylamino)-2-(methylamino)-1-(methylideneamino)prop-1-ene-1-sulfinic acid;1,2,3,5,6,7-hexahydro-s-indacen-4-ylurea;molecular hydrogen?
(E)-3-(dimethylamino)-2-(methylamino)-1-(methylideneamino)prop-1-ene-1-sulfinic acid;1,2,3,5,6,7-hexahydro-s-indacen-4-ylurea;molecular hydrogen has a molecular weight of 425.60 g/mol, XLogP of 2.51, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(dimethylamino)-2-(methylamino)-1-(methylideneamino)prop-1-ene-1-sulfinic acid;1,2,3,5,6,7-hexahydro-s-indacen-4-ylurea;molecular hydrogen is sourced from PubChem (CID 142529504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).