3-[cyclopropyl-[(1-methyltriazol-4-yl)methyl]amino]propanethioamide

C10H17N5S — CID 107042943

IUPAC3-[cyclopropyl-[(1-methyltriazol-4-yl)methyl]amino]propanethioamide
SMILESCn1cc(CN(CCC(N)=S)C2CC2)nn1
InChIInChI=1S/C10H17N5S/c1-14-6-8(12-13-14)7-15(9-2-3-9)5-4-10(11)16/h6,9H,2-5,7H2,1H3,(H2,11,16)
InChIKeyOFOUPHWKKAWXOG-UHFFFAOYSA-N
MW239.35 g/mol
LogP0.46
Rot. Bonds6

About 3-[cyclopropyl-[(1-methyltriazol-4-yl)methyl]amino]propanethioamide

3-[cyclopropyl-[(1-methyltriazol-4-yl)methyl]amino]propanethioamide (PubChem CID 107042943) has the molecular formula C10H17N5S and a molecular weight of 239.35 g/mol. Its IUPAC name is 3-[cyclopropyl-[(1-methyltriazol-4-yl)methyl]amino]propanethioamide.

Molecular Properties

Compound Name3-[cyclopropyl-[(1-methyltriazol-4-yl)methyl]amino]propanethioamide
PubChem CID107042943
Molecular FormulaC10H17N5S
Molecular Weight239.35 g/mol
Exact Mass239.12
IUPAC Name3-[cyclopropyl-[(1-methyltriazol-4-yl)methyl]amino]propanethioamide
SMILESCn1cc(CN(CCC(N)=S)C2CC2)nn1
InChIInChI=1S/C10H17N5S/c1-14-6-8(12-13-14)7-15(9-2-3-9)5-4-10(11)16/h6,9H,2-5,7H2,1H3,(H2,11,16)
InChIKeyOFOUPHWKKAWXOG-UHFFFAOYSA-N
XLogP0.46
TPSA59.97 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.35
LogP ≤ 50.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-[cyclopropyl-[(2-methyltetrazol-5-yl)methyl]amino]propanethioamide
CID 107042942
N'-cyclohexyl-N'-[(1-methyltriazol-4-yl)methyl]propane-1,3-diamine
CID 107041752
3-[cyclopropyl-[(1-propan-2-ylpyrazol-3-yl)methyl]amino]propanethioamide
CID 64772003
3-[cyclopropyl-[(6-methyl-2-pyridinyl)methyl]amino]propanethioamide
CID 79266921
3-[cyclopropyl-[(1-methylpyrazol-3-yl)methyl]amino]-N'-hydroxypropanimidamide
CID 82866214
3-[cyclopropyl-[(2,6-dichlorophenyl)methyl]amino]propanethioamide
CID 54997488
2-(aminomethyl)-N-ethyl-N-[(1-methyltriazol-4-yl)methyl]cyclohexan-1-amine
CID 107045279
3-[(3-chloro-4-fluorophenyl)methyl-cyclopropylamino]propanethioamide
CID 103038003
3-[cyclopropyl-(1-methylpyrazol-4-yl)sulfonylamino]propanethioamide
CID 62062104
3-[cyclopropyl-[(1-methylpyrazol-4-yl)methyl]amino]-N'-hydroxypropanimidamide
CID 76936306
3-[cyclopropyl-[(3-methoxyphenyl)methyl]amino]propanethioamide
CID 54997340
2-[methyl-[(1-methyltriazol-4-yl)methyl]amino]ethanol
CID 115778052

Frequently Asked Questions

What is the IUPAC name of 3-[cyclopropyl-[(1-methyltriazol-4-yl)methyl]amino]propanethioamide?
The IUPAC name of 3-[cyclopropyl-[(1-methyltriazol-4-yl)methyl]amino]propanethioamide (CID 107042943) is 3-[cyclopropyl-[(1-methyltriazol-4-yl)methyl]amino]propanethioamide.
What is the SMILES notation for 3-[cyclopropyl-[(1-methyltriazol-4-yl)methyl]amino]propanethioamide?
The canonical SMILES for 3-[cyclopropyl-[(1-methyltriazol-4-yl)methyl]amino]propanethioamide is Cn1cc(CN(CCC(N)=S)C2CC2)nn1.
What is the InChIKey of 3-[cyclopropyl-[(1-methyltriazol-4-yl)methyl]amino]propanethioamide?
The InChIKey is OFOUPHWKKAWXOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17N5S/c1-14-6-8(12-13-14)7-15(9-2-3-9)5-4-10(11)16/h6,9H,2-5,7H2,1H3,(H2,11,16).
What are the key properties of 3-[cyclopropyl-[(1-methyltriazol-4-yl)methyl]amino]propanethioamide?
3-[cyclopropyl-[(1-methyltriazol-4-yl)methyl]amino]propanethioamide has a molecular weight of 239.35 g/mol, XLogP of 0.46, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[cyclopropyl-[(1-methyltriazol-4-yl)methyl]amino]propanethioamide is sourced from PubChem (CID 107042943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).