N-[[4-[2-[(N'-butylcarbamimidoyl)amino]-1,3-thiazol-4-yl]-1,3-thiazol-2-yl]methyl]acetamide

C14H20N6OS2 — CID 11110955

IUPACN-[[4-[2-[(N'-butylcarbamimidoyl)amino]-1,3-thiazol-4-yl]-1,3-thiazol-2-yl]methyl]acetamide
SMILESCCCC/N=C(\N)Nc1nc(-c2csc(CNC(C)=O)n2)cs1
InChIInChI=1S/C14H20N6OS2/c1-3-4-5-16-13(15)20-14-19-11(8-23-14)10-7-22-12(18-10)6-17-9(2)21/h7-8H,3-6H2,1-2H3,(H,17,21)(H3,15,16,19,20)
InChIKeyRZJNVDWUUDYNIM-UHFFFAOYSA-N
MW352.49 g/mol
LogP2.43
Rot. Bonds7

About N-[[4-[2-[(N'-butylcarbamimidoyl)amino]-1,3-thiazol-4-yl]-1,3-thiazol-2-yl]methyl]acetamide

N-[[4-[2-[(N'-butylcarbamimidoyl)amino]-1,3-thiazol-4-yl]-1,3-thiazol-2-yl]methyl]acetamide (PubChem CID 11110955) has the molecular formula C14H20N6OS2 and a molecular weight of 352.49 g/mol. Its IUPAC name is N-[[4-[2-[(N'-butylcarbamimidoyl)amino]-1,3-thiazol-4-yl]-1,3-thiazol-2-yl]methyl]acetamide.

Molecular Properties

Compound NameN-[[4-[2-[(N'-butylcarbamimidoyl)amino]-1,3-thiazol-4-yl]-1,3-thiazol-2-yl]methyl]acetamide
PubChem CID11110955
Molecular FormulaC14H20N6OS2
Molecular Weight352.49 g/mol
Exact Mass352.11
IUPAC NameN-[[4-[2-[(N'-butylcarbamimidoyl)amino]-1,3-thiazol-4-yl]-1,3-thiazol-2-yl]methyl]acetamide
SMILESCCCC/N=C(\N)Nc1nc(-c2csc(CNC(C)=O)n2)cs1
InChIInChI=1S/C14H20N6OS2/c1-3-4-5-16-13(15)20-14-19-11(8-23-14)10-7-22-12(18-10)6-17-9(2)21/h7-8H,3-6H2,1-2H3,(H,17,21)(H3,15,16,19,20)
InChIKeyRZJNVDWUUDYNIM-UHFFFAOYSA-N
XLogP2.43
TPSA105.29 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.49
LogP ≤ 52.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[[4-[2-[(N'-butylcarbamimidoyl)amino]-1,3-thiazol-4-yl]-1,3-thiazol-2-yl]methyl]acetamide?
The IUPAC name of N-[[4-[2-[(N'-butylcarbamimidoyl)amino]-1,3-thiazol-4-yl]-1,3-thiazol-2-yl]methyl]acetamide (CID 11110955) is N-[[4-[2-[(N'-butylcarbamimidoyl)amino]-1,3-thiazol-4-yl]-1,3-thiazol-2-yl]methyl]acetamide.
What is the SMILES notation for N-[[4-[2-[(N'-butylcarbamimidoyl)amino]-1,3-thiazol-4-yl]-1,3-thiazol-2-yl]methyl]acetamide?
The canonical SMILES for N-[[4-[2-[(N'-butylcarbamimidoyl)amino]-1,3-thiazol-4-yl]-1,3-thiazol-2-yl]methyl]acetamide is CCCC/N=C(\N)Nc1nc(-c2csc(CNC(C)=O)n2)cs1.
What is the InChIKey of N-[[4-[2-[(N'-butylcarbamimidoyl)amino]-1,3-thiazol-4-yl]-1,3-thiazol-2-yl]methyl]acetamide?
The InChIKey is RZJNVDWUUDYNIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N6OS2/c1-3-4-5-16-13(15)20-14-19-11(8-23-14)10-7-22-12(18-10)6-17-9(2)21/h7-8H,3-6H2,1-2H3,(H,17,21)(H3,15,16,19,20).
What are the key properties of N-[[4-[2-[(N'-butylcarbamimidoyl)amino]-1,3-thiazol-4-yl]-1,3-thiazol-2-yl]methyl]acetamide?
N-[[4-[2-[(N'-butylcarbamimidoyl)amino]-1,3-thiazol-4-yl]-1,3-thiazol-2-yl]methyl]acetamide has a molecular weight of 352.49 g/mol, XLogP of 2.43, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-[2-[(N'-butylcarbamimidoyl)amino]-1,3-thiazol-4-yl]-1,3-thiazol-2-yl]methyl]acetamide is sourced from PubChem (CID 11110955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).