3-[2-(1-methylimidazol-2-yl)ethyl-propan-2-ylamino]propanethioamide

C12H22N4S — CID 114527902

IUPAC3-[2-(1-methylimidazol-2-yl)ethyl-propan-2-ylamino]propanethioamide
SMILESCC(C)N(CCC(N)=S)CCc1nccn1C
InChIInChI=1S/C12H22N4S/c1-10(2)16(7-4-11(13)17)8-5-12-14-6-9-15(12)3/h6,9-10H,4-5,7-8H2,1-3H3,(H2,13,17)
InChIKeyQWDQYCGVOIBAOK-UHFFFAOYSA-N
MW254.40 g/mol
LogP1.35
Rot. Bonds7

About 3-[2-(1-methylimidazol-2-yl)ethyl-propan-2-ylamino]propanethioamide

3-[2-(1-methylimidazol-2-yl)ethyl-propan-2-ylamino]propanethioamide (PubChem CID 114527902) has the molecular formula C12H22N4S and a molecular weight of 254.40 g/mol. Its IUPAC name is 3-[2-(1-methylimidazol-2-yl)ethyl-propan-2-ylamino]propanethioamide.

Molecular Properties

Compound Name3-[2-(1-methylimidazol-2-yl)ethyl-propan-2-ylamino]propanethioamide
PubChem CID114527902
Molecular FormulaC12H22N4S
Molecular Weight254.40 g/mol
Exact Mass254.16
IUPAC Name3-[2-(1-methylimidazol-2-yl)ethyl-propan-2-ylamino]propanethioamide
SMILESCC(C)N(CCC(N)=S)CCc1nccn1C
InChIInChI=1S/C12H22N4S/c1-10(2)16(7-4-11(13)17)8-5-12-14-6-9-15(12)3/h6,9-10H,4-5,7-8H2,1-3H3,(H2,13,17)
InChIKeyQWDQYCGVOIBAOK-UHFFFAOYSA-N
XLogP1.35
TPSA47.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.40
LogP ≤ 51.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

3-chloro-N-[2-(1-methylimidazol-2-yl)ethyl]-N-propan-2-ylpropan-1-amine
CID 114531717
2-[methyl-[2-(1-methylimidazol-2-yl)ethyl]amino]ethanethioamide
CID 114527904
(E)-2-methyl-N-[(1-methylimidazol-2-yl)methyl]-N-propan-2-ylbut-2-en-1-amine
CID 50965346
N'-hydroxy-3-[2-(1-methylimidazol-2-yl)ethyl-(2-methylpropyl)amino]propanimidamide
CID 114528083
1-N-methyl-1-N-[2-(1-methylimidazol-2-yl)ethyl]propane-1,2-diamine
CID 114531856
2-methyl-3-[methyl-[(1-methylimidazol-2-yl)methyl]amino]propanethioamide
CID 63015012
3-[2-(1-methylimidazol-2-yl)ethyl-(2-methylpropyl)amino]propanimidamide
CID 114528120
2-[(1-methylimidazol-2-yl)methyl-propan-2-ylamino]acetic acid
CID 60840145
N'-methyl-N'-[2-(1-methylimidazol-2-yl)ethyl]ethane-1,2-diamine
CID 114525994
2-[4-[2-(1-methylimidazol-2-yl)ethyl]piperazin-1-yl]propanethioamide
CID 114527913
1-methyl-2-(3-methylbutyl)imidazole
CID 68983412
3-[methyl-[(1-methylimidazol-2-yl)methyl]amino]propanimidamide
CID 63013799

Frequently Asked Questions

What is the IUPAC name of 3-[2-(1-methylimidazol-2-yl)ethyl-propan-2-ylamino]propanethioamide?
The IUPAC name of 3-[2-(1-methylimidazol-2-yl)ethyl-propan-2-ylamino]propanethioamide (CID 114527902) is 3-[2-(1-methylimidazol-2-yl)ethyl-propan-2-ylamino]propanethioamide.
What is the SMILES notation for 3-[2-(1-methylimidazol-2-yl)ethyl-propan-2-ylamino]propanethioamide?
The canonical SMILES for 3-[2-(1-methylimidazol-2-yl)ethyl-propan-2-ylamino]propanethioamide is CC(C)N(CCC(N)=S)CCc1nccn1C.
What is the InChIKey of 3-[2-(1-methylimidazol-2-yl)ethyl-propan-2-ylamino]propanethioamide?
The InChIKey is QWDQYCGVOIBAOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N4S/c1-10(2)16(7-4-11(13)17)8-5-12-14-6-9-15(12)3/h6,9-10H,4-5,7-8H2,1-3H3,(H2,13,17).
What are the key properties of 3-[2-(1-methylimidazol-2-yl)ethyl-propan-2-ylamino]propanethioamide?
3-[2-(1-methylimidazol-2-yl)ethyl-propan-2-ylamino]propanethioamide has a molecular weight of 254.40 g/mol, XLogP of 1.35, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(1-methylimidazol-2-yl)ethyl-propan-2-ylamino]propanethioamide is sourced from PubChem (CID 114527902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).