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

C21H27N5O2S — CID 137453124

IUPAC1-[amino-[6-[(dimethylamino)methyl]-3-pyridinyl]-oxo-λ6-sulfanylidene]-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea
SMILESCN(C)Cc1ccc(S(N)(=O)=NC(=O)Nc2c3c(cc4c2CCC4)CCC3)cn1
InChIInChI=1S/C21H27N5O2S/c1-26(2)13-16-9-10-17(12-23-16)29(22,28)25-21(27)24-20-18-7-3-5-14(18)11-15-6-4-8-19(15)20/h9-12H,3-8,13H2,1-2H3,(H3,22,24,25,27,28)
InChIKeyLJKNOZWRWKBFEE-UHFFFAOYSA-N
MW413.55 g/mol
LogP3.05
Rot. Bonds4

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

1-[amino-[6-[(dimethylamino)methyl]-3-pyridinyl]-oxo-λ6-sulfanylidene]-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea (PubChem CID 137453124) has the molecular formula C21H27N5O2S and a molecular weight of 413.55 g/mol. Its IUPAC name is 1-[amino-[6-[(dimethylamino)methyl]-3-pyridinyl]-oxo-λ6-sulfanylidene]-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea.

Molecular Properties

Compound Name1-[amino-[6-[(dimethylamino)methyl]-3-pyridinyl]-oxo-λ6-sulfanylidene]-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea
PubChem CID137453124
Molecular FormulaC21H27N5O2S
Molecular Weight413.55 g/mol
Exact Mass413.19
IUPAC Name1-[amino-[6-[(dimethylamino)methyl]-3-pyridinyl]-oxo-λ6-sulfanylidene]-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea
SMILESCN(C)Cc1ccc(S(N)(=O)=NC(=O)Nc2c3c(cc4c2CCC4)CCC3)cn1
InChIInChI=1S/C21H27N5O2S/c1-26(2)13-16-9-10-17(12-23-16)29(22,28)25-21(27)24-20-18-7-3-5-14(18)11-15-6-4-8-19(15)20/h9-12H,3-8,13H2,1-2H3,(H3,22,24,25,27,28)
InChIKeyLJKNOZWRWKBFEE-UHFFFAOYSA-N
XLogP3.05
TPSA100.68 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.55
LogP ≤ 53.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[amino-[6-[(dimethylamino)methyl]-3-pyridinyl]-oxo-λ6-sulfanylidene]-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea?
The IUPAC name of 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) is 1-[amino-[6-[(dimethylamino)methyl]-3-pyridinyl]-oxo-λ6-sulfanylidene]-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea.
What is the SMILES notation for 1-[amino-[6-[(dimethylamino)methyl]-3-pyridinyl]-oxo-λ6-sulfanylidene]-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea?
The canonical SMILES for 1-[amino-[6-[(dimethylamino)methyl]-3-pyridinyl]-oxo-λ6-sulfanylidene]-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea is CN(C)Cc1ccc(S(N)(=O)=NC(=O)Nc2c3c(cc4c2CCC4)CCC3)cn1.
What is the InChIKey of 1-[amino-[6-[(dimethylamino)methyl]-3-pyridinyl]-oxo-λ6-sulfanylidene]-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea?
The InChIKey is LJKNOZWRWKBFEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N5O2S/c1-26(2)13-16-9-10-17(12-23-16)29(22,28)25-21(27)24-20-18-7-3-5-14(18)11-15-6-4-8-19(15)20/h9-12H,3-8,13H2,1-2H3,(H3,22,24,25,27,28).
What are the key properties of 1-[amino-[6-[(dimethylamino)methyl]-3-pyridinyl]-oxo-λ6-sulfanylidene]-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea?
1-[amino-[6-[(dimethylamino)methyl]-3-pyridinyl]-oxo-λ6-sulfanylidene]-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea has a molecular weight of 413.55 g/mol, XLogP of 3.05, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[amino-[6-[(dimethylamino)methyl]-3-pyridinyl]-oxo-λ6-sulfanylidene]-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea is sourced from PubChem (CID 137453124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).