1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-(1-methylazepan-4-yl)sulfinylurea

C20H29N3O2S — CID 137403189

IUPAC1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-(1-methylazepan-4-yl)sulfinylurea
SMILESCN1CCCC(S(=O)NC(=O)Nc2c3c(cc4c2CCC4)CCC3)CC1
InChIInChI=1S/C20H29N3O2S/c1-23-11-4-7-16(10-12-23)26(25)22-20(24)21-19-17-8-2-5-14(17)13-15-6-3-9-18(15)19/h13,16H,2-12H2,1H3,(H2,21,22,24)
InChIKeyYHZMJKBCUGDVRK-UHFFFAOYSA-N
MW375.54 g/mol
LogP2.93
Rot. Bonds3

About 1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-(1-methylazepan-4-yl)sulfinylurea

1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-(1-methylazepan-4-yl)sulfinylurea (PubChem CID 137403189) has the molecular formula C20H29N3O2S and a molecular weight of 375.54 g/mol. Its IUPAC name is 1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-(1-methylazepan-4-yl)sulfinylurea.

Molecular Properties

Compound Name1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-(1-methylazepan-4-yl)sulfinylurea
PubChem CID137403189
Molecular FormulaC20H29N3O2S
Molecular Weight375.54 g/mol
Exact Mass375.20
IUPAC Name1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-(1-methylazepan-4-yl)sulfinylurea
SMILESCN1CCCC(S(=O)NC(=O)Nc2c3c(cc4c2CCC4)CCC3)CC1
InChIInChI=1S/C20H29N3O2S/c1-23-11-4-7-16(10-12-23)26(25)22-20(24)21-19-17-8-2-5-14(17)13-15-6-3-9-18(15)19/h13,16H,2-12H2,1H3,(H2,21,22,24)
InChIKeyYHZMJKBCUGDVRK-UHFFFAOYSA-N
XLogP2.93
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.54
LogP ≤ 52.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[(2-methyl-2-azaspiro[3.3]heptan-6-yl)sulfinyl]urea
CID 142529651
1-[1-(cyclopropylmethyl)azetidin-3-yl]sulfinyl-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea
CID 142513206
1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[1-(1-hydroxypropan-2-yl)azetidin-3-yl]sulfinylurea
CID 142513156
1-[1-(cyclohexylmethyl)azetidin-3-yl]sulfinyl-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea
CID 137403881
1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[1-(oxetan-3-yl)azetidin-3-yl]sulfinylurea
CID 142513151
CID 175947001
CID 175947001
1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-(1-methylpyrazol-3-yl)sulfinylurea
CID 146318114
1-[2-[(dimethylamino)methyl]pyrrolidin-1-yl]sulfanyl-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea
CID 146394313
1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[(4-methyl-1,4-diazepan-1-yl)sulfonyl]urea
CID 146394383
1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-(3-pyrrolidin-1-ylpyrrolidin-1-yl)sulfanylurea
CID 146395392
1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[methyl-[[(2S)-1-methylpyrrolidin-2-yl]methyl]sulfamoyl]urea
CID 146394318
CID 175724097
CID 175724097

Frequently Asked Questions

What is the IUPAC name of 1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-(1-methylazepan-4-yl)sulfinylurea?
The IUPAC name of 1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-(1-methylazepan-4-yl)sulfinylurea (CID 137403189) is 1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-(1-methylazepan-4-yl)sulfinylurea.
What is the SMILES notation for 1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-(1-methylazepan-4-yl)sulfinylurea?
The canonical SMILES for 1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-(1-methylazepan-4-yl)sulfinylurea is CN1CCCC(S(=O)NC(=O)Nc2c3c(cc4c2CCC4)CCC3)CC1.
What is the InChIKey of 1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-(1-methylazepan-4-yl)sulfinylurea?
The InChIKey is YHZMJKBCUGDVRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29N3O2S/c1-23-11-4-7-16(10-12-23)26(25)22-20(24)21-19-17-8-2-5-14(17)13-15-6-3-9-18(15)19/h13,16H,2-12H2,1H3,(H2,21,22,24).
What are the key properties of 1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-(1-methylazepan-4-yl)sulfinylurea?
1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-(1-methylazepan-4-yl)sulfinylurea has a molecular weight of 375.54 g/mol, XLogP of 2.93, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-(1-methylazepan-4-yl)sulfinylurea is sourced from PubChem (CID 137403189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).