1-(cyclopropylmethyl)-2-methyl-3-[(4-methylsulfanyloxan-4-yl)methyl]guanidine;hydroiodide

C13H26IN3OS — CID 111690123

IUPAC1-(cyclopropylmethyl)-2-methyl-3-[(4-methylsulfanyloxan-4-yl)methyl]guanidine;hydroiodide
SMILESC/N=C(\NCC1CC1)NCC1(SC)CCOCC1.I
InChIInChI=1S/C13H25N3OS.HI/c1-14-12(15-9-11-3-4-11)16-10-13(18-2)5-7-17-8-6-13;/h11H,3-10H2,1-2H3,(H2,14,15,16);1H
InChIKeyZCFSDXAGOWIRLN-UHFFFAOYSA-N
MW399.34 g/mol
LogP2.09
Rot. Bonds5

About 1-(cyclopropylmethyl)-2-methyl-3-[(4-methylsulfanyloxan-4-yl)methyl]guanidine;hydroiodide

1-(cyclopropylmethyl)-2-methyl-3-[(4-methylsulfanyloxan-4-yl)methyl]guanidine;hydroiodide (PubChem CID 111690123) has the molecular formula C13H26IN3OS and a molecular weight of 399.34 g/mol. Its IUPAC name is 1-(cyclopropylmethyl)-2-methyl-3-[(4-methylsulfanyloxan-4-yl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-(cyclopropylmethyl)-2-methyl-3-[(4-methylsulfanyloxan-4-yl)methyl]guanidine;hydroiodide
PubChem CID111690123
Molecular FormulaC13H26IN3OS
Molecular Weight399.34 g/mol
Exact Mass399.08
IUPAC Name1-(cyclopropylmethyl)-2-methyl-3-[(4-methylsulfanyloxan-4-yl)methyl]guanidine;hydroiodide
SMILESC/N=C(\NCC1CC1)NCC1(SC)CCOCC1.I
InChIInChI=1S/C13H25N3OS.HI/c1-14-12(15-9-11-3-4-11)16-10-13(18-2)5-7-17-8-6-13;/h11H,3-10H2,1-2H3,(H2,14,15,16);1H
InChIKeyZCFSDXAGOWIRLN-UHFFFAOYSA-N
XLogP2.09
TPSA45.65 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.34
LogP ≤ 52.09
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-(3-butoxypropyl)-2-methyl-3-[(4-methylsulfanyloxan-4-yl)methyl]guanidine;hydroiodide
CID 111513175
N-tert-butyl-2-[[N'-methyl-N-[(4-methylsulfanyloxan-4-yl)methyl]carbamimidoyl]amino]acetamide;hydroiodide
CID 111518742
2-methyl-1-[(4-methylsulfanyloxan-4-yl)methyl]-3-pentylguanidine
CID 111510472
2-methyl-1-(4-methylpentyl)-3-[(4-methylsulfanyloxan-4-yl)methyl]guanidine;hydroiodide
CID 111690159
1-butan-2-yl-2-methyl-3-[(4-methylsulfanyloxan-4-yl)methyl]guanidine
CID 111492012
2-methyl-1-[(4-methylsulfanyloxan-4-yl)methyl]-3-(2-morpholin-4-ylethyl)guanidine
CID 111511906
2-methyl-1-[(4-methylphenyl)methyl]-3-[(4-methylsulfanyloxan-4-yl)methyl]guanidine;hydroiodide
CID 111513285
2-methyl-1-[(4-methylsulfanyloxan-4-yl)methyl]-3-(2-piperidin-1-ylethyl)guanidine;hydroiodide
CID 111520588
2-methyl-1-(3-methyl-2-morpholin-4-ylbutyl)-3-[(4-methylsulfanyloxan-4-yl)methyl]guanidine
CID 111690120
2-methyl-1-[3-(4-methylpiperidin-1-yl)propyl]-3-[(4-methylsulfanyloxan-4-yl)methyl]guanidine
CID 111518865
1-[2-(2-methoxyphenyl)ethyl]-2-methyl-3-[(4-methylsulfanyloxan-4-yl)methyl]guanidine
CID 111516379
1-[3-(cyclopropylmethoxy)propyl]-3-[(4-ethylsulfanyloxan-4-yl)methyl]-2-methylguanidine
CID 111831936

Frequently Asked Questions

What is the IUPAC name of 1-(cyclopropylmethyl)-2-methyl-3-[(4-methylsulfanyloxan-4-yl)methyl]guanidine;hydroiodide?
The IUPAC name of 1-(cyclopropylmethyl)-2-methyl-3-[(4-methylsulfanyloxan-4-yl)methyl]guanidine;hydroiodide (CID 111690123) is 1-(cyclopropylmethyl)-2-methyl-3-[(4-methylsulfanyloxan-4-yl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-(cyclopropylmethyl)-2-methyl-3-[(4-methylsulfanyloxan-4-yl)methyl]guanidine;hydroiodide?
The canonical SMILES for 1-(cyclopropylmethyl)-2-methyl-3-[(4-methylsulfanyloxan-4-yl)methyl]guanidine;hydroiodide is C/N=C(\NCC1CC1)NCC1(SC)CCOCC1.I.
What is the InChIKey of 1-(cyclopropylmethyl)-2-methyl-3-[(4-methylsulfanyloxan-4-yl)methyl]guanidine;hydroiodide?
The InChIKey is ZCFSDXAGOWIRLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25N3OS.HI/c1-14-12(15-9-11-3-4-11)16-10-13(18-2)5-7-17-8-6-13;/h11H,3-10H2,1-2H3,(H2,14,15,16);1H.
What are the key properties of 1-(cyclopropylmethyl)-2-methyl-3-[(4-methylsulfanyloxan-4-yl)methyl]guanidine;hydroiodide?
1-(cyclopropylmethyl)-2-methyl-3-[(4-methylsulfanyloxan-4-yl)methyl]guanidine;hydroiodide has a molecular weight of 399.34 g/mol, XLogP of 2.09, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(cyclopropylmethyl)-2-methyl-3-[(4-methylsulfanyloxan-4-yl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111690123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).