methyl N-butyl-N'-[[2-(4-methoxyphenyl)-1,3-dioxolan-2-yl]methyl]carbamimidothioate;hydroiodide

C17H27IN2O3S — CID 12833661

IUPACmethyl N-butyl-N'-[[2-(4-methoxyphenyl)-1,3-dioxolan-2-yl]methyl]carbamimidothioate;hydroiodide
SMILESCCCCN/C(=N/CC1(c2ccc(OC)cc2)OCCO1)SC.I
InChIInChI=1S/C17H26N2O3S.HI/c1-4-5-10-18-16(23-3)19-13-17(21-11-12-22-17)14-6-8-15(20-2)9-7-14;/h6-9H,4-5,10-13H2,1-3H3,(H,18,19);1H
InChIKeyYACYWTLXQYELSO-UHFFFAOYSA-N
MW466.39 g/mol
LogP3.62
Rot. Bonds7

About methyl N-butyl-N'-[[2-(4-methoxyphenyl)-1,3-dioxolan-2-yl]methyl]carbamimidothioate;hydroiodide

methyl N-butyl-N'-[[2-(4-methoxyphenyl)-1,3-dioxolan-2-yl]methyl]carbamimidothioate;hydroiodide (PubChem CID 12833661) has the molecular formula C17H27IN2O3S and a molecular weight of 466.39 g/mol. Its IUPAC name is methyl N-butyl-N'-[[2-(4-methoxyphenyl)-1,3-dioxolan-2-yl]methyl]carbamimidothioate;hydroiodide.

Molecular Properties

Compound Namemethyl N-butyl-N'-[[2-(4-methoxyphenyl)-1,3-dioxolan-2-yl]methyl]carbamimidothioate;hydroiodide
PubChem CID12833661
Molecular FormulaC17H27IN2O3S
Molecular Weight466.39 g/mol
Exact Mass466.08
IUPAC Namemethyl N-butyl-N'-[[2-(4-methoxyphenyl)-1,3-dioxolan-2-yl]methyl]carbamimidothioate;hydroiodide
SMILESCCCCN/C(=N/CC1(c2ccc(OC)cc2)OCCO1)SC.I
InChIInChI=1S/C17H26N2O3S.HI/c1-4-5-10-18-16(23-3)19-13-17(21-11-12-22-17)14-6-8-15(20-2)9-7-14;/h6-9H,4-5,10-13H2,1-3H3,(H,18,19);1H
InChIKeyYACYWTLXQYELSO-UHFFFAOYSA-N
XLogP3.62
TPSA52.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.39
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl N-butyl-N'-[[2-(4-methoxyphenyl)-1,3-dioxolan-2-yl]methyl]carbamimidothioate;hydroiodide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 3-[2-(4-methoxyphenyl)-1,3-dioxolan-2-yl]propanoate
CID 69191493
2-(4-chlorobutyl)-2-(4-methoxyphenyl)-1,3-dioxolane
CID 20547832
1-[[2-(4-methoxyphenyl)-1,3-dioxolan-2-yl]methyl]-3-(2-methylpropylsulfanyl)urea
CID 88701938
1-butyl-3-[3-(4-methoxyphenoxy)propyl]-2-methylguanidine;hydroiodide
CID 111150409
1-hexyl-3-[[4-(4-methoxyphenyl)oxan-4-yl]methyl]-2-methylguanidine
CID 111161161
N-butyl-3-(4-methoxyphenyl)prop-2-ynamide
CID 50917907
1,1-diethyl-2-[[4-(4-methoxyphenyl)oxan-4-yl]methyl]guanidine;hydroiodide
CID 111081287
1-butyl-3-(diaminomethylidene)-2-[(4-methoxyphenyl)methyl]guanidine;hydrochloride
CID 53307927
[2-(4-pentoxyphenyl)-1,3-dioxolan-2-yl]methanamine
CID 58428365
1-butyl-2-[3-[4-(4-methoxyphenyl)piperazin-1-yl]propyl]guanidine;hydroiodide
CID 111035074
1-butyl-2-[(2S)-2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]guanidine
CID 95329279
2-[[1-(4-methoxyphenyl)cyclohexyl]methyl]-1-propylguanidine
CID 111081352

Frequently Asked Questions

What is the IUPAC name of methyl N-butyl-N'-[[2-(4-methoxyphenyl)-1,3-dioxolan-2-yl]methyl]carbamimidothioate;hydroiodide?
The IUPAC name of methyl N-butyl-N'-[[2-(4-methoxyphenyl)-1,3-dioxolan-2-yl]methyl]carbamimidothioate;hydroiodide (CID 12833661) is methyl N-butyl-N'-[[2-(4-methoxyphenyl)-1,3-dioxolan-2-yl]methyl]carbamimidothioate;hydroiodide.
What is the SMILES notation for methyl N-butyl-N'-[[2-(4-methoxyphenyl)-1,3-dioxolan-2-yl]methyl]carbamimidothioate;hydroiodide?
The canonical SMILES for methyl N-butyl-N'-[[2-(4-methoxyphenyl)-1,3-dioxolan-2-yl]methyl]carbamimidothioate;hydroiodide is CCCCN/C(=N/CC1(c2ccc(OC)cc2)OCCO1)SC.I.
What is the InChIKey of methyl N-butyl-N'-[[2-(4-methoxyphenyl)-1,3-dioxolan-2-yl]methyl]carbamimidothioate;hydroiodide?
The InChIKey is YACYWTLXQYELSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N2O3S.HI/c1-4-5-10-18-16(23-3)19-13-17(21-11-12-22-17)14-6-8-15(20-2)9-7-14;/h6-9H,4-5,10-13H2,1-3H3,(H,18,19);1H.
What are the key properties of methyl N-butyl-N'-[[2-(4-methoxyphenyl)-1,3-dioxolan-2-yl]methyl]carbamimidothioate;hydroiodide?
methyl N-butyl-N'-[[2-(4-methoxyphenyl)-1,3-dioxolan-2-yl]methyl]carbamimidothioate;hydroiodide has a molecular weight of 466.39 g/mol, XLogP of 3.62, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-butyl-N'-[[2-(4-methoxyphenyl)-1,3-dioxolan-2-yl]methyl]carbamimidothioate;hydroiodide is sourced from PubChem (CID 12833661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).