1-[amino-[3-[[2-(dimethylamino)ethyl-methylamino]methyl]phenyl]-oxo-λ6-sulfanylidene]-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea

C25H35N5O2S — CID 167348310

IUPAC1-[amino-[3-[[2-(dimethylamino)ethyl-methylamino]methyl]phenyl]-oxo-λ6-sulfanylidene]-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea
SMILESCN(C)CCN(C)Cc1cccc(S(N)(=O)=NC(=O)Nc2c3c(cc4c2CCC4)CCC3)c1
InChIInChI=1S/C25H35N5O2S/c1-29(2)13-14-30(3)17-18-7-4-10-21(15-18)33(26,32)28-25(31)27-24-22-11-5-8-19(22)16-20-9-6-12-23(20)24/h4,7,10,15-16H,5-6,8-9,11-14,17H2,1-3H3,(H3,26,27,28,31,32)
InChIKeyRPKWRAWQXJKNDR-UHFFFAOYSA-N
MW469.66 g/mol
LogP3.59
Rot. Bonds7

About 1-[amino-[3-[[2-(dimethylamino)ethyl-methylamino]methyl]phenyl]-oxo-λ6-sulfanylidene]-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea

1-[amino-[3-[[2-(dimethylamino)ethyl-methylamino]methyl]phenyl]-oxo-λ6-sulfanylidene]-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea (PubChem CID 167348310) has the molecular formula C25H35N5O2S and a molecular weight of 469.66 g/mol. Its IUPAC name is 1-[amino-[3-[[2-(dimethylamino)ethyl-methylamino]methyl]phenyl]-oxo-λ6-sulfanylidene]-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea.

Molecular Properties

Compound Name1-[amino-[3-[[2-(dimethylamino)ethyl-methylamino]methyl]phenyl]-oxo-λ6-sulfanylidene]-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea
PubChem CID167348310
Molecular FormulaC25H35N5O2S
Molecular Weight469.66 g/mol
Exact Mass469.25
IUPAC Name1-[amino-[3-[[2-(dimethylamino)ethyl-methylamino]methyl]phenyl]-oxo-λ6-sulfanylidene]-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea
SMILESCN(C)CCN(C)Cc1cccc(S(N)(=O)=NC(=O)Nc2c3c(cc4c2CCC4)CCC3)c1
InChIInChI=1S/C25H35N5O2S/c1-29(2)13-14-30(3)17-18-7-4-10-21(15-18)33(26,32)28-25(31)27-24-22-11-5-8-19(22)16-20-9-6-12-23(20)24/h4,7,10,15-16H,5-6,8-9,11-14,17H2,1-3H3,(H3,26,27,28,31,32)
InChIKeyRPKWRAWQXJKNDR-UHFFFAOYSA-N
XLogP3.59
TPSA91.03 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.66
LogP ≤ 53.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-[amino-[3-(hydroxymethyl)phenyl]-oxo-λ6-sulfanylidene]-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea
CID 146570547
1-[amino-[3-(2-hydroxypropan-2-yl)phenyl]-oxo-λ6-sulfanylidene]-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea
CID 137453289
1-[amino-[6-[(dimethylamino)methyl]-3-pyridinyl]-oxo-λ6-sulfanylidene]-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea
CID 137453124
1-(amino-methyl-oxo-λ6-sulfanylidene)-3-(2-tricyclo[6.3.0.03,6]undeca-1,3(6),7-trienyl)urea
CID 146603514
1-[amino-(1-ethylpyrazol-3-yl)-oxo-λ6-sulfanylidene]-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea
CID 146610658
1-[amino-(1-ethylpyrazol-3-yl)-oxo-λ6-sulfanylidene]-3-(2-tricyclo[6.3.0.03,6]undeca-1,3(6),7-trienyl)urea
CID 146612068
1-[amino-(6,7-dihydro-4H-thieno[3,2-c]pyran-2-yl)-oxo-λ6-sulfanylidene]-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea
CID 146611208
1-[1-[benzyl(methyl)amino]ethylsulfonyl]-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea
CID 142529555
1-[amino-[4-(2-hydroxypropan-2-yl)-5-phenylthiophen-2-yl]-oxo-λ6-sulfanylidene]-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea
CID 146610710
1-[amino-[6-[2-(dimethylamino)ethoxy]-3-methoxy-2-pyridinyl]-oxo-λ6-sulfanylidene]-3-[5-(5-fluoropyrimidin-2-yl)-2,3-dihydro-1H-inden-4-yl]urea
CID 146611123
1-[amino-(2,2-dimethyl-3,4-dihydropyrrolo[2,1-b][1,3]oxazin-8-yl)-oxo-λ6-sulfanylidene]-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea
CID 165370152
1-[amino-[1-(1,3-dihydroxy-2-methylpropan-2-yl)-5-(hydroxymethyl)pyrazol-3-yl]-oxo-λ6-sulfanylidene]-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea
CID 146610748

Frequently Asked Questions

What is the IUPAC name of 1-[amino-[3-[[2-(dimethylamino)ethyl-methylamino]methyl]phenyl]-oxo-λ6-sulfanylidene]-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea?
The IUPAC name of 1-[amino-[3-[[2-(dimethylamino)ethyl-methylamino]methyl]phenyl]-oxo-λ6-sulfanylidene]-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea (CID 167348310) is 1-[amino-[3-[[2-(dimethylamino)ethyl-methylamino]methyl]phenyl]-oxo-λ6-sulfanylidene]-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea.
What is the SMILES notation for 1-[amino-[3-[[2-(dimethylamino)ethyl-methylamino]methyl]phenyl]-oxo-λ6-sulfanylidene]-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea?
The canonical SMILES for 1-[amino-[3-[[2-(dimethylamino)ethyl-methylamino]methyl]phenyl]-oxo-λ6-sulfanylidene]-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea is CN(C)CCN(C)Cc1cccc(S(N)(=O)=NC(=O)Nc2c3c(cc4c2CCC4)CCC3)c1.
What is the InChIKey of 1-[amino-[3-[[2-(dimethylamino)ethyl-methylamino]methyl]phenyl]-oxo-λ6-sulfanylidene]-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea?
The InChIKey is RPKWRAWQXJKNDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H35N5O2S/c1-29(2)13-14-30(3)17-18-7-4-10-21(15-18)33(26,32)28-25(31)27-24-22-11-5-8-19(22)16-20-9-6-12-23(20)24/h4,7,10,15-16H,5-6,8-9,11-14,17H2,1-3H3,(H3,26,27,28,31,32).
What are the key properties of 1-[amino-[3-[[2-(dimethylamino)ethyl-methylamino]methyl]phenyl]-oxo-λ6-sulfanylidene]-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea?
1-[amino-[3-[[2-(dimethylamino)ethyl-methylamino]methyl]phenyl]-oxo-λ6-sulfanylidene]-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea has a molecular weight of 469.66 g/mol, XLogP of 3.59, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[amino-[3-[[2-(dimethylamino)ethyl-methylamino]methyl]phenyl]-oxo-λ6-sulfanylidene]-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea is sourced from PubChem (CID 167348310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).