N-[5-[(1Z)-1-[(1-amino-2-methylpropylidene)amino]buta-1,3-dienyl]-4-methyl-1,3-thiazol-2-yl]imidazole-1-carboxamide

C16H20N6OS — CID 89091347

IUPACN-[5-[(1Z)-1-[(1-amino-2-methylpropylidene)amino]buta-1,3-dienyl]-4-methyl-1,3-thiazol-2-yl]imidazole-1-carboxamide
SMILESC=C/C=C(\N=C(/N)C(C)C)c1sc(NC(=O)n2ccnc2)nc1C
InChIInChI=1S/C16H20N6OS/c1-5-6-12(20-14(17)10(2)3)13-11(4)19-15(24-13)21-16(23)22-8-7-18-9-22/h5-10H,1H2,2-4H3,(H2,17,20)(H,19,21,23)/b12-6-
InChIKeyRPLSIHUESVKWHM-SDQBBNPISA-N
MW344.44 g/mol
LogP3.27
Rot. Bonds5

About N-[5-[(1Z)-1-[(1-amino-2-methylpropylidene)amino]buta-1,3-dienyl]-4-methyl-1,3-thiazol-2-yl]imidazole-1-carboxamide

N-[5-[(1Z)-1-[(1-amino-2-methylpropylidene)amino]buta-1,3-dienyl]-4-methyl-1,3-thiazol-2-yl]imidazole-1-carboxamide (PubChem CID 89091347) has the molecular formula C16H20N6OS and a molecular weight of 344.44 g/mol. Its IUPAC name is N-[5-[(1Z)-1-[(1-amino-2-methylpropylidene)amino]buta-1,3-dienyl]-4-methyl-1,3-thiazol-2-yl]imidazole-1-carboxamide.

Molecular Properties

Compound NameN-[5-[(1Z)-1-[(1-amino-2-methylpropylidene)amino]buta-1,3-dienyl]-4-methyl-1,3-thiazol-2-yl]imidazole-1-carboxamide
PubChem CID89091347
Molecular FormulaC16H20N6OS
Molecular Weight344.44 g/mol
Exact Mass344.14
IUPAC NameN-[5-[(1Z)-1-[(1-amino-2-methylpropylidene)amino]buta-1,3-dienyl]-4-methyl-1,3-thiazol-2-yl]imidazole-1-carboxamide
SMILESC=C/C=C(\N=C(/N)C(C)C)c1sc(NC(=O)n2ccnc2)nc1C
InChIInChI=1S/C16H20N6OS/c1-5-6-12(20-14(17)10(2)3)13-11(4)19-15(24-13)21-16(23)22-8-7-18-9-22/h5-10H,1H2,2-4H3,(H2,17,20)(H,19,21,23)/b12-6-
InChIKeyRPLSIHUESVKWHM-SDQBBNPISA-N
XLogP3.27
TPSA98.19 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.44
LogP ≤ 53.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[5-[(1Z)-1-[(1-amino-2-methylpropylidene)amino]buta-1,3-dienyl]-4-methyl-1,3-thiazol-2-yl]imidazole-1-carboxamide?
The IUPAC name of N-[5-[(1Z)-1-[(1-amino-2-methylpropylidene)amino]buta-1,3-dienyl]-4-methyl-1,3-thiazol-2-yl]imidazole-1-carboxamide (CID 89091347) is N-[5-[(1Z)-1-[(1-amino-2-methylpropylidene)amino]buta-1,3-dienyl]-4-methyl-1,3-thiazol-2-yl]imidazole-1-carboxamide.
What is the SMILES notation for N-[5-[(1Z)-1-[(1-amino-2-methylpropylidene)amino]buta-1,3-dienyl]-4-methyl-1,3-thiazol-2-yl]imidazole-1-carboxamide?
The canonical SMILES for N-[5-[(1Z)-1-[(1-amino-2-methylpropylidene)amino]buta-1,3-dienyl]-4-methyl-1,3-thiazol-2-yl]imidazole-1-carboxamide is C=C/C=C(\N=C(/N)C(C)C)c1sc(NC(=O)n2ccnc2)nc1C.
What is the InChIKey of N-[5-[(1Z)-1-[(1-amino-2-methylpropylidene)amino]buta-1,3-dienyl]-4-methyl-1,3-thiazol-2-yl]imidazole-1-carboxamide?
The InChIKey is RPLSIHUESVKWHM-SDQBBNPISA-N. The full InChI is InChI=1S/C16H20N6OS/c1-5-6-12(20-14(17)10(2)3)13-11(4)19-15(24-13)21-16(23)22-8-7-18-9-22/h5-10H,1H2,2-4H3,(H2,17,20)(H,19,21,23)/b12-6-.
What are the key properties of N-[5-[(1Z)-1-[(1-amino-2-methylpropylidene)amino]buta-1,3-dienyl]-4-methyl-1,3-thiazol-2-yl]imidazole-1-carboxamide?
N-[5-[(1Z)-1-[(1-amino-2-methylpropylidene)amino]buta-1,3-dienyl]-4-methyl-1,3-thiazol-2-yl]imidazole-1-carboxamide has a molecular weight of 344.44 g/mol, XLogP of 3.27, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[(1Z)-1-[(1-amino-2-methylpropylidene)amino]buta-1,3-dienyl]-4-methyl-1,3-thiazol-2-yl]imidazole-1-carboxamide is sourced from PubChem (CID 89091347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).