1-amino-2-(1-methylsulfanylbutan-2-yl)-3-propan-2-ylguanidine

C9H22N4S — CID 104889084

IUPAC1-amino-2-(1-methylsulfanylbutan-2-yl)-3-propan-2-ylguanidine
SMILESCCC(CSC)/N=C(\NN)NC(C)C
InChIInChI=1S/C9H22N4S/c1-5-8(6-14-4)12-9(13-10)11-7(2)3/h7-8H,5-6,10H2,1-4H3,(H2,11,12,13)
InChIKeyFZYUYPQZMUERCH-UHFFFAOYSA-N
MW218.37 g/mol
LogP0.95
Rot. Bonds5

About 1-amino-2-(1-methylsulfanylbutan-2-yl)-3-propan-2-ylguanidine

1-amino-2-(1-methylsulfanylbutan-2-yl)-3-propan-2-ylguanidine (PubChem CID 104889084) has the molecular formula C9H22N4S and a molecular weight of 218.37 g/mol. Its IUPAC name is 1-amino-2-(1-methylsulfanylbutan-2-yl)-3-propan-2-ylguanidine.

Molecular Properties

Compound Name1-amino-2-(1-methylsulfanylbutan-2-yl)-3-propan-2-ylguanidine
PubChem CID104889084
Molecular FormulaC9H22N4S
Molecular Weight218.37 g/mol
Exact Mass218.16
IUPAC Name1-amino-2-(1-methylsulfanylbutan-2-yl)-3-propan-2-ylguanidine
SMILESCCC(CSC)/N=C(\NN)NC(C)C
InChIInChI=1S/C9H22N4S/c1-5-8(6-14-4)12-9(13-10)11-7(2)3/h7-8H,5-6,10H2,1-4H3,(H2,11,12,13)
InChIKeyFZYUYPQZMUERCH-UHFFFAOYSA-N
XLogP0.95
TPSA62.44 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.37
LogP ≤ 50.95
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-(4-methylsulfanylbutyl)-3-propan-2-ylguanidine
CID 104888519
1-amino-2-(2-methylpropyl)-3-(1-methylsulfanylbutan-2-yl)guanidine
CID 104889085
1-amino-2-(1-methoxypropan-2-yl)-3-(1-methylsulfanylpropan-2-yl)guanidine
CID 104888803
1-amino-2-(1-methylsulfinylpropan-2-yl)-3-propan-2-ylguanidine
CID 104888530
1-amino-2-(2-ethoxypropyl)-3-propan-2-ylguanidine
CID 104888645
1-amino-2-[4-(dimethylamino)butan-2-yl]-3-propan-2-ylguanidine
CID 104885249
1-amino-2-(dicyclopropylmethyl)-3-propan-2-ylguanidine
CID 104885602
1-amino-3-propan-2-yl-2-(1-thiophen-2-ylpropyl)guanidine
CID 116513897
1-[3-[bis(propan-2-ylamino)methylideneamino]pentyl]-2,3-di(propan-2-yl)guanidine
CID 176521189
1-amino-2-cyclopentyl-3-(1-methylsulfanylbutan-2-yl)guanidine
CID 104889083
1-amino-2-(2-methoxy-2-methylpropyl)-3-propan-2-ylguanidine
CID 104888779
1-amino-2-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-3-propan-2-ylguanidine
CID 104883015

Frequently Asked Questions

What is the IUPAC name of 1-amino-2-(1-methylsulfanylbutan-2-yl)-3-propan-2-ylguanidine?
The IUPAC name of 1-amino-2-(1-methylsulfanylbutan-2-yl)-3-propan-2-ylguanidine (CID 104889084) is 1-amino-2-(1-methylsulfanylbutan-2-yl)-3-propan-2-ylguanidine.
What is the SMILES notation for 1-amino-2-(1-methylsulfanylbutan-2-yl)-3-propan-2-ylguanidine?
The canonical SMILES for 1-amino-2-(1-methylsulfanylbutan-2-yl)-3-propan-2-ylguanidine is CCC(CSC)/N=C(\NN)NC(C)C.
What is the InChIKey of 1-amino-2-(1-methylsulfanylbutan-2-yl)-3-propan-2-ylguanidine?
The InChIKey is FZYUYPQZMUERCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H22N4S/c1-5-8(6-14-4)12-9(13-10)11-7(2)3/h7-8H,5-6,10H2,1-4H3,(H2,11,12,13).
What are the key properties of 1-amino-2-(1-methylsulfanylbutan-2-yl)-3-propan-2-ylguanidine?
1-amino-2-(1-methylsulfanylbutan-2-yl)-3-propan-2-ylguanidine has a molecular weight of 218.37 g/mol, XLogP of 0.95, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-amino-2-(1-methylsulfanylbutan-2-yl)-3-propan-2-ylguanidine is sourced from PubChem (CID 104889084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).