1-(1,4-dithian-2-ylmethyl)-2,3-dimethylguanidine

C8H17N3S2 — CID 111975003

IUPAC1-(1,4-dithian-2-ylmethyl)-2,3-dimethylguanidine
SMILESC/N=C(\NC)NCC1CSCCS1
InChIInChI=1S/C8H17N3S2/c1-9-8(10-2)11-5-7-6-12-3-4-13-7/h7H,3-6H2,1-2H3,(H2,9,10,11)
InChIKeyMFNQQTIVRHFGBE-UHFFFAOYSA-N
MW219.38 g/mol
LogP0.63
Rot. Bonds2

About 1-(1,4-dithian-2-ylmethyl)-2,3-dimethylguanidine

1-(1,4-dithian-2-ylmethyl)-2,3-dimethylguanidine (PubChem CID 111975003) has the molecular formula C8H17N3S2 and a molecular weight of 219.38 g/mol. Its IUPAC name is 1-(1,4-dithian-2-ylmethyl)-2,3-dimethylguanidine.

Molecular Properties

Compound Name1-(1,4-dithian-2-ylmethyl)-2,3-dimethylguanidine
PubChem CID111975003
Molecular FormulaC8H17N3S2
Molecular Weight219.38 g/mol
Exact Mass219.09
IUPAC Name1-(1,4-dithian-2-ylmethyl)-2,3-dimethylguanidine
SMILESC/N=C(\NC)NCC1CSCCS1
InChIInChI=1S/C8H17N3S2/c1-9-8(10-2)11-5-7-6-12-3-4-13-7/h7H,3-6H2,1-2H3,(H2,9,10,11)
InChIKeyMFNQQTIVRHFGBE-UHFFFAOYSA-N
XLogP0.63
TPSA36.42 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.38
LogP ≤ 50.63
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'}

Analyze 1-(1,4-dithian-2-ylmethyl)-2,3-dimethylguanidine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-(1,4-dithian-2-ylmethyl)-2,3-dimethylguanidine?
The IUPAC name of 1-(1,4-dithian-2-ylmethyl)-2,3-dimethylguanidine (CID 111975003) is 1-(1,4-dithian-2-ylmethyl)-2,3-dimethylguanidine.
What is the SMILES notation for 1-(1,4-dithian-2-ylmethyl)-2,3-dimethylguanidine?
The canonical SMILES for 1-(1,4-dithian-2-ylmethyl)-2,3-dimethylguanidine is C/N=C(\NC)NCC1CSCCS1.
What is the InChIKey of 1-(1,4-dithian-2-ylmethyl)-2,3-dimethylguanidine?
The InChIKey is MFNQQTIVRHFGBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H17N3S2/c1-9-8(10-2)11-5-7-6-12-3-4-13-7/h7H,3-6H2,1-2H3,(H2,9,10,11).
What are the key properties of 1-(1,4-dithian-2-ylmethyl)-2,3-dimethylguanidine?
1-(1,4-dithian-2-ylmethyl)-2,3-dimethylguanidine has a molecular weight of 219.38 g/mol, XLogP of 0.63, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,4-dithian-2-ylmethyl)-2,3-dimethylguanidine is sourced from PubChem (CID 111975003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).