1-[3-(dimethoxymethylsulfanyl)propyl]-1-methyl-2,3-di(propan-2-yl)guanidine

C14H31N3O2S — CID 89148664

IUPAC1-[3-(dimethoxymethylsulfanyl)propyl]-1-methyl-2,3-di(propan-2-yl)guanidine
SMILESCOC(OC)SCCCN(C)/C(=N\C(C)C)NC(C)C
InChIInChI=1S/C14H31N3O2S/c1-11(2)15-13(16-12(3)4)17(5)9-8-10-20-14(18-6)19-7/h11-12,14H,8-10H2,1-7H3,(H,15,16)
InChIKeyDAGUSAYYDLQSQL-UHFFFAOYSA-N
MW305.49 g/mol
LogP2.38
Rot. Bonds9

About 1-[3-(dimethoxymethylsulfanyl)propyl]-1-methyl-2,3-di(propan-2-yl)guanidine

1-[3-(dimethoxymethylsulfanyl)propyl]-1-methyl-2,3-di(propan-2-yl)guanidine (PubChem CID 89148664) has the molecular formula C14H31N3O2S and a molecular weight of 305.49 g/mol. Its IUPAC name is 1-[3-(dimethoxymethylsulfanyl)propyl]-1-methyl-2,3-di(propan-2-yl)guanidine.

Molecular Properties

Compound Name1-[3-(dimethoxymethylsulfanyl)propyl]-1-methyl-2,3-di(propan-2-yl)guanidine
PubChem CID89148664
Molecular FormulaC14H31N3O2S
Molecular Weight305.49 g/mol
Exact Mass305.21
IUPAC Name1-[3-(dimethoxymethylsulfanyl)propyl]-1-methyl-2,3-di(propan-2-yl)guanidine
SMILESCOC(OC)SCCCN(C)/C(=N\C(C)C)NC(C)C
InChIInChI=1S/C14H31N3O2S/c1-11(2)15-13(16-12(3)4)17(5)9-8-10-20-14(18-6)19-7/h11-12,14H,8-10H2,1-7H3,(H,15,16)
InChIKeyDAGUSAYYDLQSQL-UHFFFAOYSA-N
XLogP2.38
TPSA46.09 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.49
LogP ≤ 52.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(dimethoxymethylsulfanyl)propyl]-1-methyl-2,3-di(propan-2-yl)guanidine?
The IUPAC name of 1-[3-(dimethoxymethylsulfanyl)propyl]-1-methyl-2,3-di(propan-2-yl)guanidine (CID 89148664) is 1-[3-(dimethoxymethylsulfanyl)propyl]-1-methyl-2,3-di(propan-2-yl)guanidine.
What is the SMILES notation for 1-[3-(dimethoxymethylsulfanyl)propyl]-1-methyl-2,3-di(propan-2-yl)guanidine?
The canonical SMILES for 1-[3-(dimethoxymethylsulfanyl)propyl]-1-methyl-2,3-di(propan-2-yl)guanidine is COC(OC)SCCCN(C)/C(=N\C(C)C)NC(C)C.
What is the InChIKey of 1-[3-(dimethoxymethylsulfanyl)propyl]-1-methyl-2,3-di(propan-2-yl)guanidine?
The InChIKey is DAGUSAYYDLQSQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H31N3O2S/c1-11(2)15-13(16-12(3)4)17(5)9-8-10-20-14(18-6)19-7/h11-12,14H,8-10H2,1-7H3,(H,15,16).
What are the key properties of 1-[3-(dimethoxymethylsulfanyl)propyl]-1-methyl-2,3-di(propan-2-yl)guanidine?
1-[3-(dimethoxymethylsulfanyl)propyl]-1-methyl-2,3-di(propan-2-yl)guanidine has a molecular weight of 305.49 g/mol, XLogP of 2.38, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(dimethoxymethylsulfanyl)propyl]-1-methyl-2,3-di(propan-2-yl)guanidine is sourced from PubChem (CID 89148664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).