1-(3,4-dihydro-2H-chromen-4-yl)-2-[(1-thiomorpholin-4-ylcyclohexyl)methyl]guanidine

C21H32N4OS — CID 111811584

IUPAC1-(3,4-dihydro-2H-chromen-4-yl)-2-[(1-thiomorpholin-4-ylcyclohexyl)methyl]guanidine
SMILESN/C(=N\CC1(N2CCSCC2)CCCCC1)NC1CCOc2ccccc21
InChIInChI=1S/C21H32N4OS/c22-20(24-18-8-13-26-19-7-3-2-6-17(18)19)23-16-21(9-4-1-5-10-21)25-11-14-27-15-12-25/h2-3,6-7,18H,1,4-5,8-16H2,(H3,22,23,24)
InChIKeyNNSKJUPRYHRYPZ-UHFFFAOYSA-N
MW388.58 g/mol
LogP3.17
Rot. Bonds4

About 1-(3,4-dihydro-2H-chromen-4-yl)-2-[(1-thiomorpholin-4-ylcyclohexyl)methyl]guanidine

1-(3,4-dihydro-2H-chromen-4-yl)-2-[(1-thiomorpholin-4-ylcyclohexyl)methyl]guanidine (PubChem CID 111811584) has the molecular formula C21H32N4OS and a molecular weight of 388.58 g/mol. Its IUPAC name is 1-(3,4-dihydro-2H-chromen-4-yl)-2-[(1-thiomorpholin-4-ylcyclohexyl)methyl]guanidine.

Molecular Properties

Compound Name1-(3,4-dihydro-2H-chromen-4-yl)-2-[(1-thiomorpholin-4-ylcyclohexyl)methyl]guanidine
PubChem CID111811584
Molecular FormulaC21H32N4OS
Molecular Weight388.58 g/mol
Exact Mass388.23
IUPAC Name1-(3,4-dihydro-2H-chromen-4-yl)-2-[(1-thiomorpholin-4-ylcyclohexyl)methyl]guanidine
SMILESN/C(=N\CC1(N2CCSCC2)CCCCC1)NC1CCOc2ccccc21
InChIInChI=1S/C21H32N4OS/c22-20(24-18-8-13-26-19-7-3-2-6-17(18)19)23-16-21(9-4-1-5-10-21)25-11-14-27-15-12-25/h2-3,6-7,18H,1,4-5,8-16H2,(H3,22,23,24)
InChIKeyNNSKJUPRYHRYPZ-UHFFFAOYSA-N
XLogP3.17
TPSA62.88 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.58
LogP ≤ 53.17
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-(2-thiomorpholin-4-ylethyl)guanidine;hydroiodide
CID 119146620
1-(3,4-dihydro-2H-chromen-4-yl)-2-[(4-methyloxan-4-yl)methyl]guanidine
CID 119152242
1-(3,4-dihydro-2H-chromen-4-yl)-2-[[1-(dimethylamino)cyclopropyl]methyl]guanidine
CID 122099464
1-(3,4-dihydro-2H-chromen-4-yl)-2-[(1-ethylcyclobutyl)methyl]guanidine
CID 111969300
1-(3,4-dihydro-2H-chromen-4-yl)-2-(6-thiaspiro[2.5]octan-2-ylmethyl)guanidine
CID 122101615
1-(3,4-dihydro-2H-chromen-4-yl)-2-[[1-(methoxymethyl)cyclobutyl]methyl]guanidine
CID 120762509
1-(3,4-dihydro-2H-chromen-4-yl)-2-propylguanidine;hydroiodide
CID 75418867
1-(3,4-dihydro-2H-chromen-4-yl)-2-(oxolan-2-ylmethyl)guanidine
CID 110913382
2-(2-chloroprop-2-enyl)-1-(3,4-dihydro-2H-chromen-4-yl)guanidine;hydroiodide
CID 119147890
1-(3,4-dihydro-2H-chromen-4-yl)-3-[(1-hydroxycyclohexyl)methyl]urea
CID 110936462
1-(3,4-dihydro-2H-chromen-4-yl)-2-[2-(1,1-dioxo-1,2-thiazolidin-2-yl)ethyl]guanidine;hydroiodide
CID 111599933
1-(3,4-dihydro-2H-chromen-4-yl)-2-(oxan-2-ylmethyl)guanidine
CID 119140904

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dihydro-2H-chromen-4-yl)-2-[(1-thiomorpholin-4-ylcyclohexyl)methyl]guanidine?
The IUPAC name of 1-(3,4-dihydro-2H-chromen-4-yl)-2-[(1-thiomorpholin-4-ylcyclohexyl)methyl]guanidine (CID 111811584) is 1-(3,4-dihydro-2H-chromen-4-yl)-2-[(1-thiomorpholin-4-ylcyclohexyl)methyl]guanidine.
What is the SMILES notation for 1-(3,4-dihydro-2H-chromen-4-yl)-2-[(1-thiomorpholin-4-ylcyclohexyl)methyl]guanidine?
The canonical SMILES for 1-(3,4-dihydro-2H-chromen-4-yl)-2-[(1-thiomorpholin-4-ylcyclohexyl)methyl]guanidine is N/C(=N\CC1(N2CCSCC2)CCCCC1)NC1CCOc2ccccc21.
What is the InChIKey of 1-(3,4-dihydro-2H-chromen-4-yl)-2-[(1-thiomorpholin-4-ylcyclohexyl)methyl]guanidine?
The InChIKey is NNSKJUPRYHRYPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32N4OS/c22-20(24-18-8-13-26-19-7-3-2-6-17(18)19)23-16-21(9-4-1-5-10-21)25-11-14-27-15-12-25/h2-3,6-7,18H,1,4-5,8-16H2,(H3,22,23,24).
What are the key properties of 1-(3,4-dihydro-2H-chromen-4-yl)-2-[(1-thiomorpholin-4-ylcyclohexyl)methyl]guanidine?
1-(3,4-dihydro-2H-chromen-4-yl)-2-[(1-thiomorpholin-4-ylcyclohexyl)methyl]guanidine has a molecular weight of 388.58 g/mol, XLogP of 3.17, 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)-2-[(1-thiomorpholin-4-ylcyclohexyl)methyl]guanidine is sourced from PubChem (CID 111811584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).