4-[(dimethylamino)methyl]benzenesulfinamide;1,2,3,5,6,7-hexahydro-s-indacen-4-ylurea

C22H30N4O2S — CID 142522980

IUPAC4-[(dimethylamino)methyl]benzenesulfinamide;1,2,3,5,6,7-hexahydro-s-indacen-4-ylurea
SMILESCN(C)Cc1ccc(S(N)=O)cc1.NC(=O)Nc1c2c(cc3c1CCC3)CCC2
InChIInChI=1S/C13H16N2O.C9H14N2OS/c14-13(16)15-12-10-5-1-3-8(10)7-9-4-2-6-11(9)12;1-11(2)7-8-3-5-9(6-4-8)13(10)12/h7H,1-6H2,(H3,14,15,16);3-6H,7,10H2,1-2H3
InChIKeyQBIYKCSWRSHLRF-UHFFFAOYSA-N
MW414.58 g/mol
LogP2.88
Rot. Bonds4

About 4-[(dimethylamino)methyl]benzenesulfinamide;1,2,3,5,6,7-hexahydro-s-indacen-4-ylurea

4-[(dimethylamino)methyl]benzenesulfinamide;1,2,3,5,6,7-hexahydro-s-indacen-4-ylurea (PubChem CID 142522980) has the molecular formula C22H30N4O2S and a molecular weight of 414.58 g/mol. Its IUPAC name is 4-[(dimethylamino)methyl]benzenesulfinamide;1,2,3,5,6,7-hexahydro-s-indacen-4-ylurea.

Molecular Properties

Compound Name4-[(dimethylamino)methyl]benzenesulfinamide;1,2,3,5,6,7-hexahydro-s-indacen-4-ylurea
PubChem CID142522980
Molecular FormulaC22H30N4O2S
Molecular Weight414.58 g/mol
Exact Mass414.21
IUPAC Name4-[(dimethylamino)methyl]benzenesulfinamide;1,2,3,5,6,7-hexahydro-s-indacen-4-ylurea
SMILESCN(C)Cc1ccc(S(N)=O)cc1.NC(=O)Nc1c2c(cc3c1CCC3)CCC2
InChIInChI=1S/C13H16N2O.C9H14N2OS/c14-13(16)15-12-10-5-1-3-8(10)7-9-4-2-6-11(9)12;1-11(2)7-8-3-5-9(6-4-8)13(10)12/h7H,1-6H2,(H3,14,15,16);3-6H,7,10H2,1-2H3
InChIKeyQBIYKCSWRSHLRF-UHFFFAOYSA-N
XLogP2.88
TPSA101.45 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.58
LogP ≤ 52.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze 4-[(dimethylamino)methyl]benzenesulfinamide;1,2,3,5,6,7-hexahydro-s-indacen-4-ylurea with MolForge

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Related Compounds

(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
1,2,3,5,6,7-hexahydro-s-indacen-4-ylurea;S-(1-methylcyclopropyl)thiohydroxylamine
CID 154660315
tert-butyl N-[[4-[(dimethylamino)methyl]phenyl]sulfonimidoyl]-N-(2-tricyclo[6.3.0.03,6]undeca-1,3(6),7-trienylcarbamoyl)carbamate
CID 146570691
S-cyclobutylthiohydroxylamine;1,2,3,5,6,7-hexahydro-s-indacen-4-ylurea
CID 154660432
S-(2,3-dihydro-1H-inden-2-yl)thiohydroxylamine;1,2,3,5,6,7-hexahydro-s-indacen-4-ylurea
CID 154660326
1-[amino-[4-[(3,3-difluoropyrrolidin-1-yl)methyl]phenyl]-λ4-sulfanylidene]-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea
CID 142522766
4-[(dimethylamino)methyl]benzenesulfinic acid
CID 20583484
1-[1-[benzyl(methyl)amino]ethylsulfonyl]-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea
CID 142529555
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-[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
3-[4-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoylsulfinamoyl)phenyl]-N-prop-2-ynylpropanamide
CID 145139690
3-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylamino)-3-oxopropanoic acid
CID 162650421

Frequently Asked Questions

What is the IUPAC name of 4-[(dimethylamino)methyl]benzenesulfinamide;1,2,3,5,6,7-hexahydro-s-indacen-4-ylurea?
The IUPAC name of 4-[(dimethylamino)methyl]benzenesulfinamide;1,2,3,5,6,7-hexahydro-s-indacen-4-ylurea (CID 142522980) is 4-[(dimethylamino)methyl]benzenesulfinamide;1,2,3,5,6,7-hexahydro-s-indacen-4-ylurea.
What is the SMILES notation for 4-[(dimethylamino)methyl]benzenesulfinamide;1,2,3,5,6,7-hexahydro-s-indacen-4-ylurea?
The canonical SMILES for 4-[(dimethylamino)methyl]benzenesulfinamide;1,2,3,5,6,7-hexahydro-s-indacen-4-ylurea is CN(C)Cc1ccc(S(N)=O)cc1.NC(=O)Nc1c2c(cc3c1CCC3)CCC2.
What is the InChIKey of 4-[(dimethylamino)methyl]benzenesulfinamide;1,2,3,5,6,7-hexahydro-s-indacen-4-ylurea?
The InChIKey is QBIYKCSWRSHLRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O.C9H14N2OS/c14-13(16)15-12-10-5-1-3-8(10)7-9-4-2-6-11(9)12;1-11(2)7-8-3-5-9(6-4-8)13(10)12/h7H,1-6H2,(H3,14,15,16);3-6H,7,10H2,1-2H3.
What are the key properties of 4-[(dimethylamino)methyl]benzenesulfinamide;1,2,3,5,6,7-hexahydro-s-indacen-4-ylurea?
4-[(dimethylamino)methyl]benzenesulfinamide;1,2,3,5,6,7-hexahydro-s-indacen-4-ylurea has a molecular weight of 414.58 g/mol, XLogP of 2.88, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(dimethylamino)methyl]benzenesulfinamide;1,2,3,5,6,7-hexahydro-s-indacen-4-ylurea is sourced from PubChem (CID 142522980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).