3-[(1-ethylimidazol-2-yl)-methylamino]-2-methylpropanethioamide

C10H18N4S — CID 62138954

IUPAC3-[(1-ethylimidazol-2-yl)-methylamino]-2-methylpropanethioamide
SMILESCCn1ccnc1N(C)CC(C)C(N)=S
InChIInChI=1S/C10H18N4S/c1-4-14-6-5-12-10(14)13(3)7-8(2)9(11)15/h5-6,8H,4,7H2,1-3H3,(H2,11,15)
InChIKeyDURFJQINORRUKU-UHFFFAOYSA-N
MW226.35 g/mol
LogP1.26
Rot. Bonds5

About 3-[(1-ethylimidazol-2-yl)-methylamino]-2-methylpropanethioamide

3-[(1-ethylimidazol-2-yl)-methylamino]-2-methylpropanethioamide (PubChem CID 62138954) has the molecular formula C10H18N4S and a molecular weight of 226.35 g/mol. Its IUPAC name is 3-[(1-ethylimidazol-2-yl)-methylamino]-2-methylpropanethioamide.

Molecular Properties

Compound Name3-[(1-ethylimidazol-2-yl)-methylamino]-2-methylpropanethioamide
PubChem CID62138954
Molecular FormulaC10H18N4S
Molecular Weight226.35 g/mol
Exact Mass226.13
IUPAC Name3-[(1-ethylimidazol-2-yl)-methylamino]-2-methylpropanethioamide
SMILESCCn1ccnc1N(C)CC(C)C(N)=S
InChIInChI=1S/C10H18N4S/c1-4-14-6-5-12-10(14)13(3)7-8(2)9(11)15/h5-6,8H,4,7H2,1-3H3,(H2,11,15)
InChIKeyDURFJQINORRUKU-UHFFFAOYSA-N
XLogP1.26
TPSA47.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.35
LogP ≤ 51.26
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

N-(1-chloropropan-2-yl)-1-ethyl-N-methylimidazol-2-amine
CID 104555424
3-[(4-ethyl-3-oxopyrazin-2-yl)-methylamino]-N'-hydroxy-2-methylpropanimidamide
CID 55155638
N'-(1-ethylimidazol-2-yl)-N',2,2-trimethylpropane-1,3-diamine
CID 79652850
N'-(1-ethylimidazol-2-yl)-N'-methylpentane-1,5-diamine
CID 107206923
1-(1-ethylimidazol-2-yl)-N',N'-dimethylethane-1,2-diamine
CID 79092901
N-(2-chloroethyl)-1-ethyl-N-propan-2-ylimidazol-2-amine
CID 63392355
3-[(1-ethyl-2-methylimidazol-4-yl)sulfonyl-methylamino]-2-methylpropanethioamide
CID 55030437
2-methyl-3-[methyl(pyrazolo[1,5-a]pyrimidin-5-yl)amino]propanethioamide
CID 113296606
1-(1-ethylimidazol-2-yl)ethanamine
CID 63970415
1-ethyl-2-[(1R)-1-iodoethyl]imidazole
CID 97177373
3-[ethyl-(2-propan-2-ylpyrazolo[1,5-a]pyrazin-4-yl)amino]-2-methylpropanethioamide
CID 104730009
2-[(1-ethylimidazol-2-yl)-methylamino]-2-methylpropanoic acid
CID 62818569

Frequently Asked Questions

What is the IUPAC name of 3-[(1-ethylimidazol-2-yl)-methylamino]-2-methylpropanethioamide?
The IUPAC name of 3-[(1-ethylimidazol-2-yl)-methylamino]-2-methylpropanethioamide (CID 62138954) is 3-[(1-ethylimidazol-2-yl)-methylamino]-2-methylpropanethioamide.
What is the SMILES notation for 3-[(1-ethylimidazol-2-yl)-methylamino]-2-methylpropanethioamide?
The canonical SMILES for 3-[(1-ethylimidazol-2-yl)-methylamino]-2-methylpropanethioamide is CCn1ccnc1N(C)CC(C)C(N)=S.
What is the InChIKey of 3-[(1-ethylimidazol-2-yl)-methylamino]-2-methylpropanethioamide?
The InChIKey is DURFJQINORRUKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18N4S/c1-4-14-6-5-12-10(14)13(3)7-8(2)9(11)15/h5-6,8H,4,7H2,1-3H3,(H2,11,15).
What are the key properties of 3-[(1-ethylimidazol-2-yl)-methylamino]-2-methylpropanethioamide?
3-[(1-ethylimidazol-2-yl)-methylamino]-2-methylpropanethioamide has a molecular weight of 226.35 g/mol, XLogP of 1.26, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1-ethylimidazol-2-yl)-methylamino]-2-methylpropanethioamide is sourced from PubChem (CID 62138954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).