1-(1,1-dioxothiolan-3-yl)-2-methyl-3-[(4-phenylcyclohexyl)methyl]guanidine;hydroiodide

C19H30IN3O2S — CID 111835048

IUPAC1-(1,1-dioxothiolan-3-yl)-2-methyl-3-[(4-phenylcyclohexyl)methyl]guanidine;hydroiodide
SMILESC/N=C(\NCC1CCC(c2ccccc2)CC1)NC1CCS(=O)(=O)C1.I
InChIInChI=1S/C19H29N3O2S.HI/c1-20-19(22-18-11-12-25(23,24)14-18)21-13-15-7-9-17(10-8-15)16-5-3-2-4-6-16;/h2-6,15,17-18H,7-14H2,1H3,(H2,20,21,22);1H
InChIKeyLDSHQGNIMDCVCJ-UHFFFAOYSA-N
MW491.44 g/mol
LogP2.93
Rot. Bonds4

About 1-(1,1-dioxothiolan-3-yl)-2-methyl-3-[(4-phenylcyclohexyl)methyl]guanidine;hydroiodide

1-(1,1-dioxothiolan-3-yl)-2-methyl-3-[(4-phenylcyclohexyl)methyl]guanidine;hydroiodide (PubChem CID 111835048) has the molecular formula C19H30IN3O2S and a molecular weight of 491.44 g/mol. Its IUPAC name is 1-(1,1-dioxothiolan-3-yl)-2-methyl-3-[(4-phenylcyclohexyl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-(1,1-dioxothiolan-3-yl)-2-methyl-3-[(4-phenylcyclohexyl)methyl]guanidine;hydroiodide
PubChem CID111835048
Molecular FormulaC19H30IN3O2S
Molecular Weight491.44 g/mol
Exact Mass491.11
IUPAC Name1-(1,1-dioxothiolan-3-yl)-2-methyl-3-[(4-phenylcyclohexyl)methyl]guanidine;hydroiodide
SMILESC/N=C(\NCC1CCC(c2ccccc2)CC1)NC1CCS(=O)(=O)C1.I
InChIInChI=1S/C19H29N3O2S.HI/c1-20-19(22-18-11-12-25(23,24)14-18)21-13-15-7-9-17(10-8-15)16-5-3-2-4-6-16;/h2-6,15,17-18H,7-14H2,1H3,(H2,20,21,22);1H
InChIKeyLDSHQGNIMDCVCJ-UHFFFAOYSA-N
XLogP2.93
TPSA70.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.44
LogP ≤ 52.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-(cyclopropylmethoxy)phenyl]methyl]-3-(1,1-dioxothiolan-3-yl)-2-methylguanidine;hydroiodide
CID 111827700
1-(1,1-dioxothiolan-3-yl)-2-methyl-3-(3-methyl-2-phenylbutyl)guanidine;hydroiodide
CID 111142356
1-(1,1-dioxothiolan-3-yl)-3-[(2-fluorophenyl)methyl]-2-methylguanidine;hydroiodide
CID 111140210
1-(1,1-dioxothiolan-3-yl)-3-(2-methoxy-2-phenylethyl)-2-methylguanidine;hydroiodide
CID 111141938
1-(1,1-dioxothiolan-3-yl)-2-methyl-3-[(1-phenylcyclopentyl)methyl]guanidine;hydroiodide
CID 111141182
1-(1,1-dioxothiolan-3-yl)-2-methyl-3-[[2-(propoxymethyl)phenyl]methyl]guanidine;hydroiodide
CID 111143547
1-(1,1-dioxothiolan-3-yl)-2-methyl-3-[2-methyl-2-(1-phenylethylamino)propyl]guanidine;hydroiodide
CID 111761058
1-(1,1-dioxothiolan-3-yl)-2-methyl-3-[(5-phenyl-1,2-oxazol-3-yl)methyl]guanidine
CID 111142843
1-[[2-(tert-butylsulfamoyl)phenyl]methyl]-3-(1,1-dioxothiolan-3-yl)-2-methylguanidine;hydroiodide
CID 111141924
1-[[1-(4-bromophenyl)pyrrolidin-3-yl]methyl]-3-(1,1-dioxothiolan-3-yl)-2-methylguanidine;hydroiodide
CID 111141402
1-(1,1-dioxothiolan-3-yl)-2-methyl-3-[(4-methyl-2-phenyl-1,3-thiazol-5-yl)methyl]guanidine;hydroiodide
CID 111141536
1-(1,1-dioxothiolan-3-yl)-2-methyl-3-[(5-methylthiophen-2-yl)methyl]guanidine;hydroiodide
CID 111142188

Frequently Asked Questions

What is the IUPAC name of 1-(1,1-dioxothiolan-3-yl)-2-methyl-3-[(4-phenylcyclohexyl)methyl]guanidine;hydroiodide?
The IUPAC name of 1-(1,1-dioxothiolan-3-yl)-2-methyl-3-[(4-phenylcyclohexyl)methyl]guanidine;hydroiodide (CID 111835048) is 1-(1,1-dioxothiolan-3-yl)-2-methyl-3-[(4-phenylcyclohexyl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-(1,1-dioxothiolan-3-yl)-2-methyl-3-[(4-phenylcyclohexyl)methyl]guanidine;hydroiodide?
The canonical SMILES for 1-(1,1-dioxothiolan-3-yl)-2-methyl-3-[(4-phenylcyclohexyl)methyl]guanidine;hydroiodide is C/N=C(\NCC1CCC(c2ccccc2)CC1)NC1CCS(=O)(=O)C1.I.
What is the InChIKey of 1-(1,1-dioxothiolan-3-yl)-2-methyl-3-[(4-phenylcyclohexyl)methyl]guanidine;hydroiodide?
The InChIKey is LDSHQGNIMDCVCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29N3O2S.HI/c1-20-19(22-18-11-12-25(23,24)14-18)21-13-15-7-9-17(10-8-15)16-5-3-2-4-6-16;/h2-6,15,17-18H,7-14H2,1H3,(H2,20,21,22);1H.
What are the key properties of 1-(1,1-dioxothiolan-3-yl)-2-methyl-3-[(4-phenylcyclohexyl)methyl]guanidine;hydroiodide?
1-(1,1-dioxothiolan-3-yl)-2-methyl-3-[(4-phenylcyclohexyl)methyl]guanidine;hydroiodide has a molecular weight of 491.44 g/mol, XLogP of 2.93, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,1-dioxothiolan-3-yl)-2-methyl-3-[(4-phenylcyclohexyl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111835048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).