1-(3,4-dihydro-2H-chromen-4-yl)-3-[[3-(dimethylamino)thiolan-3-yl]methyl]-2-methylguanidine

C18H28N4OS — CID 119156870

IUPAC1-(3,4-dihydro-2H-chromen-4-yl)-3-[[3-(dimethylamino)thiolan-3-yl]methyl]-2-methylguanidine
SMILESC/N=C(\NCC1(N(C)C)CCSC1)NC1CCOc2ccccc21
InChIInChI=1S/C18H28N4OS/c1-19-17(20-12-18(22(2)3)9-11-24-13-18)21-15-8-10-23-16-7-5-4-6-14(15)16/h4-7,15H,8-13H2,1-3H3,(H2,19,20,21)
InChIKeyKGCIALBMTNHPAF-UHFFFAOYSA-N
MW348.52 g/mol
LogP2.11
Rot. Bonds4

About 1-(3,4-dihydro-2H-chromen-4-yl)-3-[[3-(dimethylamino)thiolan-3-yl]methyl]-2-methylguanidine

1-(3,4-dihydro-2H-chromen-4-yl)-3-[[3-(dimethylamino)thiolan-3-yl]methyl]-2-methylguanidine (PubChem CID 119156870) has the molecular formula C18H28N4OS and a molecular weight of 348.52 g/mol. Its IUPAC name is 1-(3,4-dihydro-2H-chromen-4-yl)-3-[[3-(dimethylamino)thiolan-3-yl]methyl]-2-methylguanidine.

Molecular Properties

Compound Name1-(3,4-dihydro-2H-chromen-4-yl)-3-[[3-(dimethylamino)thiolan-3-yl]methyl]-2-methylguanidine
PubChem CID119156870
Molecular FormulaC18H28N4OS
Molecular Weight348.52 g/mol
Exact Mass348.20
IUPAC Name1-(3,4-dihydro-2H-chromen-4-yl)-3-[[3-(dimethylamino)thiolan-3-yl]methyl]-2-methylguanidine
SMILESC/N=C(\NCC1(N(C)C)CCSC1)NC1CCOc2ccccc21
InChIInChI=1S/C18H28N4OS/c1-19-17(20-12-18(22(2)3)9-11-24-13-18)21-15-8-10-23-16-7-5-4-6-14(15)16/h4-7,15H,8-13H2,1-3H3,(H2,19,20,21)
InChIKeyKGCIALBMTNHPAF-UHFFFAOYSA-N
XLogP2.11
TPSA48.89 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.52
LogP ≤ 52.11
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'}

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Related Compounds

1-(3,4-dihydro-2H-chromen-4-yl)-2-methyl-3-[(4-methylsulfanyloxan-4-yl)methyl]guanidine;hydroiodide
CID 111515320
1-(3,4-dihydro-2H-chromen-4-yl)-2-methyl-3-[2-[methyl(propan-2-yl)amino]ethyl]guanidine
CID 167867961
1-[[3-(dimethylamino)thiolan-3-yl]methyl]-2-methyl-3-(oxolan-3-ylmethyl)guanidine
CID 119157801
1-[(4-bromophenyl)methyl]-3-(3,4-dihydro-2H-chromen-4-yl)-2-methylguanidine;hydroiodide
CID 111977394
1-(3,4-dihydro-2H-chromen-4-yl)-2-methyl-3-(2-prop-2-ynylsulfanylethyl)guanidine
CID 119160587
1-(3,4-dihydro-2H-chromen-4-yl)-2-[[1-(dimethylamino)cyclopropyl]methyl]guanidine
CID 122099464
1-[[3-(dimethylamino)thiolan-3-yl]methyl]-2-methyl-3-(2-methylpropyl)guanidine
CID 119146428
2-[[(3,4-dihydro-2H-chromen-4-ylamino)-(6-oxa-2-thiaspiro[4.5]decan-9-ylamino)methylidene]amino]-N,N-dimethylacetamide
CID 110048439
N-cyclopropyl-4-[[N-(3,4-dihydro-2H-chromen-4-yl)-N'-methylcarbamimidoyl]amino]butanamide
CID 111316036
1-(1-cyclopentylpyrrolidin-3-yl)-3-[[3-(dimethylamino)thiolan-3-yl]methyl]-2-methylguanidine;hydroiodide
CID 119157533
2-[[(3,4-dihydro-2H-chromen-4-ylamino)-[(1-phenylcyclopentyl)methylamino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 111907838
1-(3,4-dihydro-2H-chromen-4-yl)-2-(6-thiaspiro[2.5]octan-2-ylmethyl)guanidine
CID 122101615

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dihydro-2H-chromen-4-yl)-3-[[3-(dimethylamino)thiolan-3-yl]methyl]-2-methylguanidine?
The IUPAC name of 1-(3,4-dihydro-2H-chromen-4-yl)-3-[[3-(dimethylamino)thiolan-3-yl]methyl]-2-methylguanidine (CID 119156870) is 1-(3,4-dihydro-2H-chromen-4-yl)-3-[[3-(dimethylamino)thiolan-3-yl]methyl]-2-methylguanidine.
What is the SMILES notation for 1-(3,4-dihydro-2H-chromen-4-yl)-3-[[3-(dimethylamino)thiolan-3-yl]methyl]-2-methylguanidine?
The canonical SMILES for 1-(3,4-dihydro-2H-chromen-4-yl)-3-[[3-(dimethylamino)thiolan-3-yl]methyl]-2-methylguanidine is C/N=C(\NCC1(N(C)C)CCSC1)NC1CCOc2ccccc21.
What is the InChIKey of 1-(3,4-dihydro-2H-chromen-4-yl)-3-[[3-(dimethylamino)thiolan-3-yl]methyl]-2-methylguanidine?
The InChIKey is KGCIALBMTNHPAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N4OS/c1-19-17(20-12-18(22(2)3)9-11-24-13-18)21-15-8-10-23-16-7-5-4-6-14(15)16/h4-7,15H,8-13H2,1-3H3,(H2,19,20,21).
What are the key properties of 1-(3,4-dihydro-2H-chromen-4-yl)-3-[[3-(dimethylamino)thiolan-3-yl]methyl]-2-methylguanidine?
1-(3,4-dihydro-2H-chromen-4-yl)-3-[[3-(dimethylamino)thiolan-3-yl]methyl]-2-methylguanidine has a molecular weight of 348.52 g/mol, XLogP of 2.11, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dihydro-2H-chromen-4-yl)-3-[[3-(dimethylamino)thiolan-3-yl]methyl]-2-methylguanidine is sourced from PubChem (CID 119156870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).