2-methyl-3-[methyl-[(1-methylimidazol-2-yl)methyl]amino]propanethioamide

C10H18N4S — CID 63015012

IUPAC2-methyl-3-[methyl-[(1-methylimidazol-2-yl)methyl]amino]propanethioamide
SMILESCC(CN(C)Cc1nccn1C)C(N)=S
InChIInChI=1S/C10H18N4S/c1-8(10(11)15)6-13(2)7-9-12-4-5-14(9)3/h4-5,8H,6-7H2,1-3H3,(H2,11,15)
InChIKeyGASBJZRLUZVNKV-UHFFFAOYSA-N
MW226.35 g/mol
LogP0.77
Rot. Bonds5

About 2-methyl-3-[methyl-[(1-methylimidazol-2-yl)methyl]amino]propanethioamide

2-methyl-3-[methyl-[(1-methylimidazol-2-yl)methyl]amino]propanethioamide (PubChem CID 63015012) has the molecular formula C10H18N4S and a molecular weight of 226.35 g/mol. Its IUPAC name is 2-methyl-3-[methyl-[(1-methylimidazol-2-yl)methyl]amino]propanethioamide.

Molecular Properties

Compound Name2-methyl-3-[methyl-[(1-methylimidazol-2-yl)methyl]amino]propanethioamide
PubChem CID63015012
Molecular FormulaC10H18N4S
Molecular Weight226.35 g/mol
Exact Mass226.13
IUPAC Name2-methyl-3-[methyl-[(1-methylimidazol-2-yl)methyl]amino]propanethioamide
SMILESCC(CN(C)Cc1nccn1C)C(N)=S
InChIInChI=1S/C10H18N4S/c1-8(10(11)15)6-13(2)7-9-12-4-5-14(9)3/h4-5,8H,6-7H2,1-3H3,(H2,11,15)
InChIKeyGASBJZRLUZVNKV-UHFFFAOYSA-N
XLogP0.77
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 ≤ 50.77
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

2-methyl-3-[methyl-[(1-methylimidazol-2-yl)methyl]amino]propanimidamide
CID 63013801
N',2-dimethyl-N'-[(1-methylimidazol-2-yl)methyl]propane-1,3-diamine
CID 63015144
2-[methyl-[2-(1-methylimidazol-2-yl)ethyl]amino]ethanethioamide
CID 114527904
N'-hydroxy-2-[methyl-[(1-methylimidazol-2-yl)methyl]amino]ethanimidamide
CID 76982036
N-ethyl-N',2-dimethyl-N'-[(1-methylimidazol-2-yl)methyl]propane-1,3-diamine
CID 63025130
3-[[methyl-[(1-methylimidazol-2-yl)methyl]amino]methyl]pyridine-2-carbothioamide
CID 55150343
1-N,4-dimethyl-1-N-[(1-methylimidazol-2-yl)methyl]pentane-1,3-diamine
CID 115317863
N',2-dimethyl-N'-[(1-methylimidazol-2-yl)methyl]butane-1,4-diamine
CID 81079335
2-(azetidin-3-yl)-N-methyl-N-[(1-methylimidazol-2-yl)methyl]propan-1-amine
CID 116679986
1-N-methyl-1-N-[2-(1-methylimidazol-2-yl)ethyl]propane-1,2-diamine
CID 114531856
2-amino-4-[methyl-[(1-methylimidazol-2-yl)methyl]amino]butan-1-ol
CID 64792480
3-[methyl-[(1-methylimidazol-2-yl)methyl]amino]propanimidamide
CID 63013799

Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-[methyl-[(1-methylimidazol-2-yl)methyl]amino]propanethioamide?
The IUPAC name of 2-methyl-3-[methyl-[(1-methylimidazol-2-yl)methyl]amino]propanethioamide (CID 63015012) is 2-methyl-3-[methyl-[(1-methylimidazol-2-yl)methyl]amino]propanethioamide.
What is the SMILES notation for 2-methyl-3-[methyl-[(1-methylimidazol-2-yl)methyl]amino]propanethioamide?
The canonical SMILES for 2-methyl-3-[methyl-[(1-methylimidazol-2-yl)methyl]amino]propanethioamide is CC(CN(C)Cc1nccn1C)C(N)=S.
What is the InChIKey of 2-methyl-3-[methyl-[(1-methylimidazol-2-yl)methyl]amino]propanethioamide?
The InChIKey is GASBJZRLUZVNKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18N4S/c1-8(10(11)15)6-13(2)7-9-12-4-5-14(9)3/h4-5,8H,6-7H2,1-3H3,(H2,11,15).
What are the key properties of 2-methyl-3-[methyl-[(1-methylimidazol-2-yl)methyl]amino]propanethioamide?
2-methyl-3-[methyl-[(1-methylimidazol-2-yl)methyl]amino]propanethioamide has a molecular weight of 226.35 g/mol, XLogP of 0.77, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-[methyl-[(1-methylimidazol-2-yl)methyl]amino]propanethioamide is sourced from PubChem (CID 63015012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).