(Z)-3-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethylamino]-3-(prop-2-ynylamino)prop-2-enenitrile

C13H17N5S — CID 88784806

IUPAC(Z)-3-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethylamino]-3-(prop-2-ynylamino)prop-2-enenitrile
SMILESC#CCN/C(=C/C#N)NCCSCc1nc[nH]c1C
InChIInChI=1S/C13H17N5S/c1-3-6-15-13(4-5-14)16-7-8-19-9-12-11(2)17-10-18-12/h1,4,10,15-16H,6-9H2,2H3,(H,17,18)/b13-4-
InChIKeyLVLNJQJDTQLVHR-PQMHYQBVSA-N
MW275.38 g/mol
LogP1.13
Rot. Bonds8

About (Z)-3-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethylamino]-3-(prop-2-ynylamino)prop-2-enenitrile

(Z)-3-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethylamino]-3-(prop-2-ynylamino)prop-2-enenitrile (PubChem CID 88784806) has the molecular formula C13H17N5S and a molecular weight of 275.38 g/mol. Its IUPAC name is (Z)-3-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethylamino]-3-(prop-2-ynylamino)prop-2-enenitrile.

Molecular Properties

Compound Name(Z)-3-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethylamino]-3-(prop-2-ynylamino)prop-2-enenitrile
PubChem CID88784806
Molecular FormulaC13H17N5S
Molecular Weight275.38 g/mol
Exact Mass275.12
IUPAC Name(Z)-3-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethylamino]-3-(prop-2-ynylamino)prop-2-enenitrile
SMILESC#CCN/C(=C/C#N)NCCSCc1nc[nH]c1C
InChIInChI=1S/C13H17N5S/c1-3-6-15-13(4-5-14)16-7-8-19-9-12-11(2)17-10-18-12/h1,4,10,15-16H,6-9H2,2H3,(H,17,18)/b13-4-
InChIKeyLVLNJQJDTQLVHR-PQMHYQBVSA-N
XLogP1.13
TPSA76.53 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.38
LogP ≤ 51.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imidazole_B(2)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (Z)-3-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethylamino]-3-(prop-2-ynylamino)prop-2-enenitrile?
The IUPAC name of (Z)-3-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethylamino]-3-(prop-2-ynylamino)prop-2-enenitrile (CID 88784806) is (Z)-3-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethylamino]-3-(prop-2-ynylamino)prop-2-enenitrile.
What is the SMILES notation for (Z)-3-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethylamino]-3-(prop-2-ynylamino)prop-2-enenitrile?
The canonical SMILES for (Z)-3-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethylamino]-3-(prop-2-ynylamino)prop-2-enenitrile is C#CCN/C(=C/C#N)NCCSCc1nc[nH]c1C.
What is the InChIKey of (Z)-3-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethylamino]-3-(prop-2-ynylamino)prop-2-enenitrile?
The InChIKey is LVLNJQJDTQLVHR-PQMHYQBVSA-N. The full InChI is InChI=1S/C13H17N5S/c1-3-6-15-13(4-5-14)16-7-8-19-9-12-11(2)17-10-18-12/h1,4,10,15-16H,6-9H2,2H3,(H,17,18)/b13-4-.
What are the key properties of (Z)-3-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethylamino]-3-(prop-2-ynylamino)prop-2-enenitrile?
(Z)-3-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethylamino]-3-(prop-2-ynylamino)prop-2-enenitrile has a molecular weight of 275.38 g/mol, XLogP of 1.13, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethylamino]-3-(prop-2-ynylamino)prop-2-enenitrile is sourced from PubChem (CID 88784806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).