1-(3,4-dihydro-1H-isothiochromen-1-ylmethyl)-2,3-dimethylguanidine;hydroiodide

C13H20IN3S — CID 91644077

IUPAC1-(3,4-dihydro-1H-isothiochromen-1-ylmethyl)-2,3-dimethylguanidine;hydroiodide
SMILESC/N=C(\NC)NCC1SCCc2ccccc21.I
InChIInChI=1S/C13H19N3S.HI/c1-14-13(15-2)16-9-12-11-6-4-3-5-10(11)7-8-17-12;/h3-6,12H,7-9H2,1-2H3,(H2,14,15,16);1H
InChIKeyGIMNKHUDIUSHQP-UHFFFAOYSA-N
MW377.30 g/mol
LogP2.43
Rot. Bonds2

About 1-(3,4-dihydro-1H-isothiochromen-1-ylmethyl)-2,3-dimethylguanidine;hydroiodide

1-(3,4-dihydro-1H-isothiochromen-1-ylmethyl)-2,3-dimethylguanidine;hydroiodide (PubChem CID 91644077) has the molecular formula C13H20IN3S and a molecular weight of 377.30 g/mol. Its IUPAC name is 1-(3,4-dihydro-1H-isothiochromen-1-ylmethyl)-2,3-dimethylguanidine;hydroiodide.

Molecular Properties

Compound Name1-(3,4-dihydro-1H-isothiochromen-1-ylmethyl)-2,3-dimethylguanidine;hydroiodide
PubChem CID91644077
Molecular FormulaC13H20IN3S
Molecular Weight377.30 g/mol
Exact Mass377.04
IUPAC Name1-(3,4-dihydro-1H-isothiochromen-1-ylmethyl)-2,3-dimethylguanidine;hydroiodide
SMILESC/N=C(\NC)NCC1SCCc2ccccc21.I
InChIInChI=1S/C13H19N3S.HI/c1-14-13(15-2)16-9-12-11-6-4-3-5-10(11)7-8-17-12;/h3-6,12H,7-9H2,1-2H3,(H2,14,15,16);1H
InChIKeyGIMNKHUDIUSHQP-UHFFFAOYSA-N
XLogP2.43
TPSA36.42 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.30
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-(3,4-dihydro-1H-isothiochromen-1-ylmethyl)-3-(3-methylsulfanylpropyl)urea
CID 155944930
N-(3,4-dihydro-1H-isothiochromen-1-ylmethyl)-2,5,6-trimethyl-3-oxopyridazine-4-carboxamide
CID 127696924
4-[(3,4-dihydro-1H-isothiochromen-1-ylmethylcarbamoylamino)methyl]benzoic acid
CID 122005228
N-(3,4-dihydro-1H-isothiochromen-1-ylmethyl)-1-methyl-4,5-dihydroimidazol-2-amine
CID 120970999
2-amino-N-(3,4-dihydro-1H-isothiochromen-1-ylmethyl)-2-(oxan-4-yl)acetamide
CID 120795350
1-(3,4-dihydro-1H-isothiochromen-1-ylmethyl)-3-[(1-methylimidazol-2-yl)methyl]urea
CID 71977279
N-methyl-3,4-dihydro-1H-isothiochromene-1-carboxamide
CID 71995241
2-methyl-1-propan-2-yl-3-(1,2,3,4-tetrahydronaphthalen-1-ylmethyl)guanidine;hydroiodide
CID 111125764
3-[[(1R)-3,4-dihydro-1H-isothiochromen-1-yl]methyl]-1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-1-methylurea
CID 97065895
1-(cyclopropylmethyl)-2-methyl-3-(1,2,3,4-tetrahydronaphthalen-1-ylmethyl)guanidine
CID 111870531
2-[[3-(3,4-dihydro-1H-isothiochromen-1-ylmethylcarbamoylamino)cyclobutyl]-ethylamino]acetic acid
CID 122005232
3-[[(1S)-3,4-dihydro-1H-isothiochromen-1-yl]methyl]-1-methyl-1-[(1R)-1-pyridin-3-ylethyl]urea
CID 97089197

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dihydro-1H-isothiochromen-1-ylmethyl)-2,3-dimethylguanidine;hydroiodide?
The IUPAC name of 1-(3,4-dihydro-1H-isothiochromen-1-ylmethyl)-2,3-dimethylguanidine;hydroiodide (CID 91644077) is 1-(3,4-dihydro-1H-isothiochromen-1-ylmethyl)-2,3-dimethylguanidine;hydroiodide.
What is the SMILES notation for 1-(3,4-dihydro-1H-isothiochromen-1-ylmethyl)-2,3-dimethylguanidine;hydroiodide?
The canonical SMILES for 1-(3,4-dihydro-1H-isothiochromen-1-ylmethyl)-2,3-dimethylguanidine;hydroiodide is C/N=C(\NC)NCC1SCCc2ccccc21.I.
What is the InChIKey of 1-(3,4-dihydro-1H-isothiochromen-1-ylmethyl)-2,3-dimethylguanidine;hydroiodide?
The InChIKey is GIMNKHUDIUSHQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3S.HI/c1-14-13(15-2)16-9-12-11-6-4-3-5-10(11)7-8-17-12;/h3-6,12H,7-9H2,1-2H3,(H2,14,15,16);1H.
What are the key properties of 1-(3,4-dihydro-1H-isothiochromen-1-ylmethyl)-2,3-dimethylguanidine;hydroiodide?
1-(3,4-dihydro-1H-isothiochromen-1-ylmethyl)-2,3-dimethylguanidine;hydroiodide has a molecular weight of 377.30 g/mol, XLogP of 2.43, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dihydro-1H-isothiochromen-1-ylmethyl)-2,3-dimethylguanidine;hydroiodide is sourced from PubChem (CID 91644077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).