1-[[2-(cyclopropylmethoxy)phenyl]methyl]-3-(1,1-dioxothiolan-3-yl)-2-methylguanidine;hydroiodide

C17H26IN3O3S — CID 111827700

IUPAC1-[[2-(cyclopropylmethoxy)phenyl]methyl]-3-(1,1-dioxothiolan-3-yl)-2-methylguanidine;hydroiodide
SMILESC/N=C(\NCc1ccccc1OCC1CC1)NC1CCS(=O)(=O)C1.I
InChIInChI=1S/C17H25N3O3S.HI/c1-18-17(20-15-8-9-24(21,22)12-15)19-10-14-4-2-3-5-16(14)23-11-13-6-7-13;/h2-5,13,15H,6-12H2,1H3,(H2,18,19,20);1H
InChIKeyCCKHVSMWSJFVST-UHFFFAOYSA-N
MW479.38 g/mol
LogP1.95
Rot. Bonds6

About 1-[[2-(cyclopropylmethoxy)phenyl]methyl]-3-(1,1-dioxothiolan-3-yl)-2-methylguanidine;hydroiodide

1-[[2-(cyclopropylmethoxy)phenyl]methyl]-3-(1,1-dioxothiolan-3-yl)-2-methylguanidine;hydroiodide (PubChem CID 111827700) has the molecular formula C17H26IN3O3S and a molecular weight of 479.38 g/mol. Its IUPAC name is 1-[[2-(cyclopropylmethoxy)phenyl]methyl]-3-(1,1-dioxothiolan-3-yl)-2-methylguanidine;hydroiodide.

Molecular Properties

Compound Name1-[[2-(cyclopropylmethoxy)phenyl]methyl]-3-(1,1-dioxothiolan-3-yl)-2-methylguanidine;hydroiodide
PubChem CID111827700
Molecular FormulaC17H26IN3O3S
Molecular Weight479.38 g/mol
Exact Mass479.07
IUPAC Name1-[[2-(cyclopropylmethoxy)phenyl]methyl]-3-(1,1-dioxothiolan-3-yl)-2-methylguanidine;hydroiodide
SMILESC/N=C(\NCc1ccccc1OCC1CC1)NC1CCS(=O)(=O)C1.I
InChIInChI=1S/C17H25N3O3S.HI/c1-18-17(20-15-8-9-24(21,22)12-15)19-10-14-4-2-3-5-16(14)23-11-13-6-7-13;/h2-5,13,15H,6-12H2,1H3,(H2,18,19,20);1H
InChIKeyCCKHVSMWSJFVST-UHFFFAOYSA-N
XLogP1.95
TPSA79.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.38
LogP ≤ 51.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-(1,1-dioxothiolan-3-yl)-2-methyl-3-[[2-(3-methylbutoxy)phenyl]methyl]guanidine
CID 111142469
1-(1,1-dioxothiolan-3-yl)-3-[(2-fluorophenyl)methyl]-2-methylguanidine;hydroiodide
CID 111140210
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-[(4-phenylcyclohexyl)methyl]guanidine;hydroiodide
CID 111835048
1-[[2-(cyclopropylmethoxy)phenyl]methyl]-3-[[2-(ethoxymethyl)phenyl]methyl]-2-methylguanidine
CID 111577008
1-[[2-(cyclopropylmethoxy)phenyl]methyl]-2-methyl-3-propylguanidine
CID 111577185
1-[[2-[[cyclohexyl(methyl)amino]methyl]phenyl]methyl]-3-(1,1-dioxothiolan-3-yl)-2-methylguanidine;hydroiodide
CID 111142392
1-[[2-(tert-butylsulfamoyl)phenyl]methyl]-3-(1,1-dioxothiolan-3-yl)-2-methylguanidine;hydroiodide
CID 111141924
N-cyclopropyl-4-[[N-[[2-(cyclopropylmethoxy)phenyl]methyl]-N'-methylcarbamimidoyl]amino]butanamide;hydroiodide
CID 111576967
1-[(4-chloro-2-methoxyphenyl)methyl]-3-(1,1-dioxothiolan-3-yl)-2-methylguanidine
CID 111835089
1-butyl-3-[[2-(cyclopropylmethoxy)phenyl]methyl]-2-methylguanidine
CID 111576783
1-[[2-(cyclopropylmethoxy)phenyl]methyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
CID 111986062

Frequently Asked Questions

What is the IUPAC name of 1-[[2-(cyclopropylmethoxy)phenyl]methyl]-3-(1,1-dioxothiolan-3-yl)-2-methylguanidine;hydroiodide?
The IUPAC name of 1-[[2-(cyclopropylmethoxy)phenyl]methyl]-3-(1,1-dioxothiolan-3-yl)-2-methylguanidine;hydroiodide (CID 111827700) is 1-[[2-(cyclopropylmethoxy)phenyl]methyl]-3-(1,1-dioxothiolan-3-yl)-2-methylguanidine;hydroiodide.
What is the SMILES notation for 1-[[2-(cyclopropylmethoxy)phenyl]methyl]-3-(1,1-dioxothiolan-3-yl)-2-methylguanidine;hydroiodide?
The canonical SMILES for 1-[[2-(cyclopropylmethoxy)phenyl]methyl]-3-(1,1-dioxothiolan-3-yl)-2-methylguanidine;hydroiodide is C/N=C(\NCc1ccccc1OCC1CC1)NC1CCS(=O)(=O)C1.I.
What is the InChIKey of 1-[[2-(cyclopropylmethoxy)phenyl]methyl]-3-(1,1-dioxothiolan-3-yl)-2-methylguanidine;hydroiodide?
The InChIKey is CCKHVSMWSJFVST-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25N3O3S.HI/c1-18-17(20-15-8-9-24(21,22)12-15)19-10-14-4-2-3-5-16(14)23-11-13-6-7-13;/h2-5,13,15H,6-12H2,1H3,(H2,18,19,20);1H.
What are the key properties of 1-[[2-(cyclopropylmethoxy)phenyl]methyl]-3-(1,1-dioxothiolan-3-yl)-2-methylguanidine;hydroiodide?
1-[[2-(cyclopropylmethoxy)phenyl]methyl]-3-(1,1-dioxothiolan-3-yl)-2-methylguanidine;hydroiodide has a molecular weight of 479.38 g/mol, XLogP of 1.95, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-(cyclopropylmethoxy)phenyl]methyl]-3-(1,1-dioxothiolan-3-yl)-2-methylguanidine;hydroiodide is sourced from PubChem (CID 111827700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).