1-(2,3-dihydro-1H-inden-5-yl)-2-[(1-methylsulfinylcyclopropyl)methyl]guanidine;hydroiodide

C15H22IN3OS — CID 120728008

IUPAC1-(2,3-dihydro-1H-inden-5-yl)-2-[(1-methylsulfinylcyclopropyl)methyl]guanidine;hydroiodide
SMILESCS(=O)C1(C/N=C(\N)Nc2ccc3c(c2)CCC3)CC1.I
InChIInChI=1S/C15H21N3OS.HI/c1-20(19)15(7-8-15)10-17-14(16)18-13-6-5-11-3-2-4-12(11)9-13;/h5-6,9H,2-4,7-8,10H2,1H3,(H3,16,17,18);1H
InChIKeyXBKBVUPMTMWDSA-UHFFFAOYSA-N
MW419.33 g/mol
LogP2.43
Rot. Bonds4

About 1-(2,3-dihydro-1H-inden-5-yl)-2-[(1-methylsulfinylcyclopropyl)methyl]guanidine;hydroiodide

1-(2,3-dihydro-1H-inden-5-yl)-2-[(1-methylsulfinylcyclopropyl)methyl]guanidine;hydroiodide (PubChem CID 120728008) has the molecular formula C15H22IN3OS and a molecular weight of 419.33 g/mol. Its IUPAC name is 1-(2,3-dihydro-1H-inden-5-yl)-2-[(1-methylsulfinylcyclopropyl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-(2,3-dihydro-1H-inden-5-yl)-2-[(1-methylsulfinylcyclopropyl)methyl]guanidine;hydroiodide
PubChem CID120728008
Molecular FormulaC15H22IN3OS
Molecular Weight419.33 g/mol
Exact Mass419.05
IUPAC Name1-(2,3-dihydro-1H-inden-5-yl)-2-[(1-methylsulfinylcyclopropyl)methyl]guanidine;hydroiodide
SMILESCS(=O)C1(C/N=C(\N)Nc2ccc3c(c2)CCC3)CC1.I
InChIInChI=1S/C15H21N3OS.HI/c1-20(19)15(7-8-15)10-17-14(16)18-13-6-5-11-3-2-4-12(11)9-13;/h5-6,9H,2-4,7-8,10H2,1H3,(H3,16,17,18);1H
InChIKeyXBKBVUPMTMWDSA-UHFFFAOYSA-N
XLogP2.43
TPSA67.48 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.33
LogP ≤ 52.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

1-(2,3-dihydro-1H-inden-5-yl)-2-[(1-methylsulfonylcyclopropyl)methyl]guanidine
CID 120662740
1-(2,3-dihydro-1H-inden-5-yl)-2-[(1-hydroxycyclohexyl)methyl]guanidine
CID 111078471
1-(3-chloro-4-methoxyphenyl)-2-[(1-methylsulfinylcyclopropyl)methyl]guanidine
CID 120728013
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[(1-methylsulfinylcyclobutyl)methyl]guanidine
CID 120672029
1-(2,3-dihydro-1H-inden-5-yl)-2-[[3-(dimethylamino)thiolan-3-yl]methyl]guanidine;hydroiodide
CID 119142416
1-(2,3-dihydro-1H-inden-5-yl)-2-[[4-(dimethylamino)oxan-4-yl]methyl]guanidine
CID 111809250
1-(2,3-dihydro-1H-inden-5-yl)-2-(4-methylsulfanylbutyl)guanidine;hydroiodide
CID 111816505
2-benzyl-1-(2,3-dihydro-1H-inden-5-yl)guanidine;hydroiodide
CID 111022842
1-(2,3-dihydro-1H-inden-5-yl)-2-[2-[ethyl(methyl)amino]ethyl]guanidine;hydroiodide
CID 111085772
1-(2,3-dihydro-1H-inden-5-yl)-2-(2-propan-2-yloxyethyl)guanidine;hydroiodide
CID 110032707
methyl N-[4-[[[amino-(2,3-dihydro-1H-inden-5-ylamino)methylidene]amino]methyl]phenyl]carbamate;hydroiodide
CID 111066304
1-(2,3-dihydro-1H-inden-5-yl)-2-[3-(methanesulfonamido)propyl]guanidine;hydroiodide
CID 111063702

Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dihydro-1H-inden-5-yl)-2-[(1-methylsulfinylcyclopropyl)methyl]guanidine;hydroiodide?
The IUPAC name of 1-(2,3-dihydro-1H-inden-5-yl)-2-[(1-methylsulfinylcyclopropyl)methyl]guanidine;hydroiodide (CID 120728008) is 1-(2,3-dihydro-1H-inden-5-yl)-2-[(1-methylsulfinylcyclopropyl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-(2,3-dihydro-1H-inden-5-yl)-2-[(1-methylsulfinylcyclopropyl)methyl]guanidine;hydroiodide?
The canonical SMILES for 1-(2,3-dihydro-1H-inden-5-yl)-2-[(1-methylsulfinylcyclopropyl)methyl]guanidine;hydroiodide is CS(=O)C1(C/N=C(\N)Nc2ccc3c(c2)CCC3)CC1.I.
What is the InChIKey of 1-(2,3-dihydro-1H-inden-5-yl)-2-[(1-methylsulfinylcyclopropyl)methyl]guanidine;hydroiodide?
The InChIKey is XBKBVUPMTMWDSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N3OS.HI/c1-20(19)15(7-8-15)10-17-14(16)18-13-6-5-11-3-2-4-12(11)9-13;/h5-6,9H,2-4,7-8,10H2,1H3,(H3,16,17,18);1H.
What are the key properties of 1-(2,3-dihydro-1H-inden-5-yl)-2-[(1-methylsulfinylcyclopropyl)methyl]guanidine;hydroiodide?
1-(2,3-dihydro-1H-inden-5-yl)-2-[(1-methylsulfinylcyclopropyl)methyl]guanidine;hydroiodide has a molecular weight of 419.33 g/mol, XLogP of 2.43, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3-dihydro-1H-inden-5-yl)-2-[(1-methylsulfinylcyclopropyl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 120728008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).