1-amino-2-(2-methylpropyl)-3-(thian-2-ylmethyl)guanidine

C11H24N4S — CID 104887588

IUPAC1-amino-2-(2-methylpropyl)-3-(thian-2-ylmethyl)guanidine
SMILESCC(C)C/N=C(\NN)NCC1CCCCS1
InChIInChI=1S/C11H24N4S/c1-9(2)7-13-11(15-12)14-8-10-5-3-4-6-16-10/h9-10H,3-8,12H2,1-2H3,(H2,13,14,15)
InChIKeyIBFXTDWUCDBBIE-UHFFFAOYSA-N
MW244.41 g/mol
LogP1.34
Rot. Bonds4

About 1-amino-2-(2-methylpropyl)-3-(thian-2-ylmethyl)guanidine

1-amino-2-(2-methylpropyl)-3-(thian-2-ylmethyl)guanidine (PubChem CID 104887588) has the molecular formula C11H24N4S and a molecular weight of 244.41 g/mol. Its IUPAC name is 1-amino-2-(2-methylpropyl)-3-(thian-2-ylmethyl)guanidine.

Molecular Properties

Compound Name1-amino-2-(2-methylpropyl)-3-(thian-2-ylmethyl)guanidine
PubChem CID104887588
Molecular FormulaC11H24N4S
Molecular Weight244.41 g/mol
Exact Mass244.17
IUPAC Name1-amino-2-(2-methylpropyl)-3-(thian-2-ylmethyl)guanidine
SMILESCC(C)C/N=C(\NN)NCC1CCCCS1
InChIInChI=1S/C11H24N4S/c1-9(2)7-13-11(15-12)14-8-10-5-3-4-6-16-10/h9-10H,3-8,12H2,1-2H3,(H2,13,14,15)
InChIKeyIBFXTDWUCDBBIE-UHFFFAOYSA-N
XLogP1.34
TPSA62.44 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.41
LogP ≤ 51.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-amino-2-(2-methylpropyl)-3-[(1-methylpyrrolidin-2-yl)methyl]guanidine
CID 106026186
1-amino-3-[(3-methylcyclopentyl)methyl]-2-(2-methylpropyl)guanidine
CID 107416145
1-amino-3-butyl-2-(thiolan-2-ylmethyl)guanidine
CID 104887495
3-(thian-2-ylmethylamino)butan-2-ol
CID 80600593
(2R)-2-N-(thian-2-ylmethyl)propane-1,2-diamine
CID 104867949
2-methyl-N-(thian-2-ylmethyl)propan-1-amine
CID 80593621
1-propan-2-yl-3-(thiolan-2-ylmethyl)thiourea
CID 115690698
1-amino-3-cyclohexyl-2-(thiolan-2-ylmethyl)guanidine
CID 104887499
2-(propan-2-ylamino)-N-(thian-2-ylmethyl)acetamide
CID 80600978
1-cyclopentyl-N-(thiolan-2-ylmethyl)ethanamine
CID 80584262
1-amino-3-(1,4-dioxan-2-ylmethyl)-2-(2-methylpropyl)guanidine
CID 104884344
N-[2-[[N-amino-N'-(2-methylpropyl)carbamimidoyl]amino]ethyl]cyclopropanecarboxamide
CID 104888724

Frequently Asked Questions

What is the IUPAC name of 1-amino-2-(2-methylpropyl)-3-(thian-2-ylmethyl)guanidine?
The IUPAC name of 1-amino-2-(2-methylpropyl)-3-(thian-2-ylmethyl)guanidine (CID 104887588) is 1-amino-2-(2-methylpropyl)-3-(thian-2-ylmethyl)guanidine.
What is the SMILES notation for 1-amino-2-(2-methylpropyl)-3-(thian-2-ylmethyl)guanidine?
The canonical SMILES for 1-amino-2-(2-methylpropyl)-3-(thian-2-ylmethyl)guanidine is CC(C)C/N=C(\NN)NCC1CCCCS1.
What is the InChIKey of 1-amino-2-(2-methylpropyl)-3-(thian-2-ylmethyl)guanidine?
The InChIKey is IBFXTDWUCDBBIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H24N4S/c1-9(2)7-13-11(15-12)14-8-10-5-3-4-6-16-10/h9-10H,3-8,12H2,1-2H3,(H2,13,14,15).
What are the key properties of 1-amino-2-(2-methylpropyl)-3-(thian-2-ylmethyl)guanidine?
1-amino-2-(2-methylpropyl)-3-(thian-2-ylmethyl)guanidine has a molecular weight of 244.41 g/mol, XLogP of 1.34, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-amino-2-(2-methylpropyl)-3-(thian-2-ylmethyl)guanidine is sourced from PubChem (CID 104887588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).