1-[1-(dimethylamino)propan-2-yl-methylamino]sulfanyl-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea

C19H30N4OS — CID 146395361

IUPAC1-[1-(dimethylamino)propan-2-yl-methylamino]sulfanyl-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea
SMILESCC(CN(C)C)N(C)SNC(=O)Nc1c2c(cc3c1CCC3)CCC2
InChIInChI=1S/C19H30N4OS/c1-13(12-22(2)3)23(4)25-21-19(24)20-18-16-9-5-7-14(16)11-15-8-6-10-17(15)18/h11,13H,5-10,12H2,1-4H3,(H2,20,21,24)
InChIKeyWAPJQJLGSZVNEY-UHFFFAOYSA-N
MW362.54 g/mol
LogP3.23
Rot. Bonds6

About 1-[1-(dimethylamino)propan-2-yl-methylamino]sulfanyl-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea

1-[1-(dimethylamino)propan-2-yl-methylamino]sulfanyl-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea (PubChem CID 146395361) has the molecular formula C19H30N4OS and a molecular weight of 362.54 g/mol. Its IUPAC name is 1-[1-(dimethylamino)propan-2-yl-methylamino]sulfanyl-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea.

Molecular Properties

Compound Name1-[1-(dimethylamino)propan-2-yl-methylamino]sulfanyl-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea
PubChem CID146395361
Molecular FormulaC19H30N4OS
Molecular Weight362.54 g/mol
Exact Mass362.21
IUPAC Name1-[1-(dimethylamino)propan-2-yl-methylamino]sulfanyl-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea
SMILESCC(CN(C)C)N(C)SNC(=O)Nc1c2c(cc3c1CCC3)CCC2
InChIInChI=1S/C19H30N4OS/c1-13(12-22(2)3)23(4)25-21-19(24)20-18-16-9-5-7-14(16)11-15-8-6-10-17(15)18/h11,13H,5-10,12H2,1-4H3,(H2,20,21,24)
InChIKeyWAPJQJLGSZVNEY-UHFFFAOYSA-N
XLogP3.23
TPSA47.61 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.54
LogP ≤ 53.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[2-methoxyethyl(methyl)amino]sulfanylurea
CID 153403844
CID 175947030
CID 175947030
1-[2-[(dimethylamino)methyl]pyrrolidin-1-yl]sulfanyl-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea
CID 146394313
1-butan-2-ylsulfonyl-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea
CID 142529699
2-(diethylamino)-N-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)propanamide;hydrochloride
CID 3069966
1-[(8-ethyl-3,8-diazabicyclo[3.2.1]octan-3-yl)sulfanyl]-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea
CID 146394415
1-(1-ethylpiperidin-4-yl)sulfanyl-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea
CID 137403786
1-[3-(dipropylamino)-2-methylpropyl]sulfonyl-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea
CID 142529580
(2R)-2-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoylamino)butanedioic acid
CID 146503701
diethyl-[(2S)-1-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylamino)-1-oxopropan-2-yl]azanium
CID 6947938
ethane;1-(1-ethylpiperidin-4-yl)sulfanyl-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea
CID 142513193
1-[2-(dimethylamino)propylsulfamoyl]-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea;2-N,2-N-dimethylpropane-1,2-diamine
CID 165103016

Frequently Asked Questions

What is the IUPAC name of 1-[1-(dimethylamino)propan-2-yl-methylamino]sulfanyl-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea?
The IUPAC name of 1-[1-(dimethylamino)propan-2-yl-methylamino]sulfanyl-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea (CID 146395361) is 1-[1-(dimethylamino)propan-2-yl-methylamino]sulfanyl-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea.
What is the SMILES notation for 1-[1-(dimethylamino)propan-2-yl-methylamino]sulfanyl-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea?
The canonical SMILES for 1-[1-(dimethylamino)propan-2-yl-methylamino]sulfanyl-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea is CC(CN(C)C)N(C)SNC(=O)Nc1c2c(cc3c1CCC3)CCC2.
What is the InChIKey of 1-[1-(dimethylamino)propan-2-yl-methylamino]sulfanyl-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea?
The InChIKey is WAPJQJLGSZVNEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30N4OS/c1-13(12-22(2)3)23(4)25-21-19(24)20-18-16-9-5-7-14(16)11-15-8-6-10-17(15)18/h11,13H,5-10,12H2,1-4H3,(H2,20,21,24).
What are the key properties of 1-[1-(dimethylamino)propan-2-yl-methylamino]sulfanyl-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea?
1-[1-(dimethylamino)propan-2-yl-methylamino]sulfanyl-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea has a molecular weight of 362.54 g/mol, XLogP of 3.23, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(dimethylamino)propan-2-yl-methylamino]sulfanyl-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea is sourced from PubChem (CID 146395361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).