1-(1,1-dioxothian-4-yl)-2-(2-methylpropyl)guanidine

C10H21N3O2S — CID 62361540

IUPAC1-(1,1-dioxothian-4-yl)-2-(2-methylpropyl)guanidine
SMILESCC(C)C/N=C(\N)NC1CCS(=O)(=O)CC1
InChIInChI=1S/C10H21N3O2S/c1-8(2)7-12-10(11)13-9-3-5-16(14,15)6-4-9/h8-9H,3-7H2,1-2H3,(H3,11,12,13)
InChIKeyHJNTZWJIEKABMD-UHFFFAOYSA-N
MW247.36 g/mol
LogP0.12
Rot. Bonds3

About 1-(1,1-dioxothian-4-yl)-2-(2-methylpropyl)guanidine

1-(1,1-dioxothian-4-yl)-2-(2-methylpropyl)guanidine (PubChem CID 62361540) has the molecular formula C10H21N3O2S and a molecular weight of 247.36 g/mol. Its IUPAC name is 1-(1,1-dioxothian-4-yl)-2-(2-methylpropyl)guanidine.

Molecular Properties

Compound Name1-(1,1-dioxothian-4-yl)-2-(2-methylpropyl)guanidine
PubChem CID62361540
Molecular FormulaC10H21N3O2S
Molecular Weight247.36 g/mol
Exact Mass247.14
IUPAC Name1-(1,1-dioxothian-4-yl)-2-(2-methylpropyl)guanidine
SMILESCC(C)C/N=C(\N)NC1CCS(=O)(=O)CC1
InChIInChI=1S/C10H21N3O2S/c1-8(2)7-12-10(11)13-9-3-5-16(14,15)6-4-9/h8-9H,3-7H2,1-2H3,(H3,11,12,13)
InChIKeyHJNTZWJIEKABMD-UHFFFAOYSA-N
XLogP0.12
TPSA84.55 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.36
LogP ≤ 50.12
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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Frequently Asked Questions

What is the IUPAC name of 1-(1,1-dioxothian-4-yl)-2-(2-methylpropyl)guanidine?
The IUPAC name of 1-(1,1-dioxothian-4-yl)-2-(2-methylpropyl)guanidine (CID 62361540) is 1-(1,1-dioxothian-4-yl)-2-(2-methylpropyl)guanidine.
What is the SMILES notation for 1-(1,1-dioxothian-4-yl)-2-(2-methylpropyl)guanidine?
The canonical SMILES for 1-(1,1-dioxothian-4-yl)-2-(2-methylpropyl)guanidine is CC(C)C/N=C(\N)NC1CCS(=O)(=O)CC1.
What is the InChIKey of 1-(1,1-dioxothian-4-yl)-2-(2-methylpropyl)guanidine?
The InChIKey is HJNTZWJIEKABMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H21N3O2S/c1-8(2)7-12-10(11)13-9-3-5-16(14,15)6-4-9/h8-9H,3-7H2,1-2H3,(H3,11,12,13).
What are the key properties of 1-(1,1-dioxothian-4-yl)-2-(2-methylpropyl)guanidine?
1-(1,1-dioxothian-4-yl)-2-(2-methylpropyl)guanidine has a molecular weight of 247.36 g/mol, XLogP of 0.12, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,1-dioxothian-4-yl)-2-(2-methylpropyl)guanidine is sourced from PubChem (CID 62361540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).