1-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-2-[(1,1-dioxothiolan-3-yl)methyl]-3-propylguanidine

C19H35N3O2S — CID 119146251

IUPAC1-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-2-[(1,1-dioxothiolan-3-yl)methyl]-3-propylguanidine
SMILESCCCN/C(=N\CC1CCS(=O)(=O)C1)NC1CCC2CCCCC2C1
InChIInChI=1S/C19H35N3O2S/c1-2-10-20-19(21-13-15-9-11-25(23,24)14-15)22-18-8-7-16-5-3-4-6-17(16)12-18/h15-18H,2-14H2,1H3,(H2,20,21,22)
InChIKeyNKEJPHOCSIRDPW-UHFFFAOYSA-N
MW369.58 g/mol
LogP2.73
Rot. Bonds5

About 1-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-2-[(1,1-dioxothiolan-3-yl)methyl]-3-propylguanidine

1-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-2-[(1,1-dioxothiolan-3-yl)methyl]-3-propylguanidine (PubChem CID 119146251) has the molecular formula C19H35N3O2S and a molecular weight of 369.58 g/mol. Its IUPAC name is 1-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-2-[(1,1-dioxothiolan-3-yl)methyl]-3-propylguanidine.

Molecular Properties

Compound Name1-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-2-[(1,1-dioxothiolan-3-yl)methyl]-3-propylguanidine
PubChem CID119146251
Molecular FormulaC19H35N3O2S
Molecular Weight369.58 g/mol
Exact Mass369.24
IUPAC Name1-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-2-[(1,1-dioxothiolan-3-yl)methyl]-3-propylguanidine
SMILESCCCN/C(=N\CC1CCS(=O)(=O)C1)NC1CCC2CCCCC2C1
InChIInChI=1S/C19H35N3O2S/c1-2-10-20-19(21-13-15-9-11-25(23,24)14-15)22-18-8-7-16-5-3-4-6-17(16)12-18/h15-18H,2-14H2,1H3,(H2,20,21,22)
InChIKeyNKEJPHOCSIRDPW-UHFFFAOYSA-N
XLogP2.73
TPSA70.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.58
LogP ≤ 52.73
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'}

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Related Compounds

1-amino-2-[(1,1-dioxothiolan-3-yl)methyl]-3-propylguanidine
CID 104884208
2-[(1,1-dioxothiolan-3-yl)methyl]-1-ethyl-3-pentylguanidine;hydroiodide
CID 111128616
1-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-3-ethyl-2-(oxolan-3-ylmethyl)guanidine;hydroiodide
CID 119134195
1-(4-cyclopentylbutyl)-2-[(1,1-dioxothiolan-3-yl)methyl]-3-ethylguanidine;hydroiodide
CID 111608625
1-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-2-[2-(1,1-dioxo-1,2-thiazolidin-2-yl)ethyl]-3-ethylguanidine
CID 119134206
1-(3-butoxypropyl)-2-[(1,1-dioxothiolan-3-yl)methyl]-3-ethylguanidine;hydroiodide
CID 111240150
1-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-3-[2-(1,1-dioxo-1,2-thiazolidin-2-yl)ethyl]-2-methylguanidine;hydroiodide
CID 119134151
2-[(1,1-dioxothiolan-3-yl)methyl]-1-ethyl-3-(2-phenylethyl)guanidine
CID 111134387
1-(cyclohexylmethyl)-2-[(1,1-dioxothiolan-3-yl)methyl]-3-(2-methylcyclohexyl)guanidine;hydroiodide
CID 119146127
1-cyclopentyl-2-[(1,1-dioxothiolan-3-yl)methyl]guanidine
CID 55063969
2-[(4-butylcyclohexyl)methyl]-1-(1,1-dioxothiolan-3-yl)-3-ethylguanidine
CID 111141911
1-cyclopropyl-2-[(1,1-dioxothiolan-3-yl)methyl]guanidine
CID 62363764

Frequently Asked Questions

What is the IUPAC name of 1-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-2-[(1,1-dioxothiolan-3-yl)methyl]-3-propylguanidine?
The IUPAC name of 1-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-2-[(1,1-dioxothiolan-3-yl)methyl]-3-propylguanidine (CID 119146251) is 1-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-2-[(1,1-dioxothiolan-3-yl)methyl]-3-propylguanidine.
What is the SMILES notation for 1-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-2-[(1,1-dioxothiolan-3-yl)methyl]-3-propylguanidine?
The canonical SMILES for 1-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-2-[(1,1-dioxothiolan-3-yl)methyl]-3-propylguanidine is CCCN/C(=N\CC1CCS(=O)(=O)C1)NC1CCC2CCCCC2C1.
What is the InChIKey of 1-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-2-[(1,1-dioxothiolan-3-yl)methyl]-3-propylguanidine?
The InChIKey is NKEJPHOCSIRDPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H35N3O2S/c1-2-10-20-19(21-13-15-9-11-25(23,24)14-15)22-18-8-7-16-5-3-4-6-17(16)12-18/h15-18H,2-14H2,1H3,(H2,20,21,22).
What are the key properties of 1-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-2-[(1,1-dioxothiolan-3-yl)methyl]-3-propylguanidine?
1-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-2-[(1,1-dioxothiolan-3-yl)methyl]-3-propylguanidine has a molecular weight of 369.58 g/mol, XLogP of 2.73, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-2-[(1,1-dioxothiolan-3-yl)methyl]-3-propylguanidine is sourced from PubChem (CID 119146251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).