N-[N'-[4-[1-[(N-cyano-N'-methylcarbamimidoyl)amino]butyl]-1,3-thiazol-2-yl]carbamimidoyl]propanamide

C14H22N8OS — CID 74042247

IUPACN-[N'-[4-[1-[(N-cyano-N'-methylcarbamimidoyl)amino]butyl]-1,3-thiazol-2-yl]carbamimidoyl]propanamide
SMILESCCCC(N/C(=N/C)NC#N)c1csc(N=C(N)NC(=O)CC)n1
InChIInChI=1S/C14H22N8OS/c1-4-6-9(19-13(17-3)18-8-15)10-7-24-14(20-10)22-12(16)21-11(23)5-2/h7,9H,4-6H2,1-3H3,(H2,17,18,19)(H3,16,20,21,22,23)
InChIKeyYRNYUYILMIMCJQ-UHFFFAOYSA-N
MW350.45 g/mol
LogP1.10
Rot. Bonds6

About N-[N'-[4-[1-[(N-cyano-N'-methylcarbamimidoyl)amino]butyl]-1,3-thiazol-2-yl]carbamimidoyl]propanamide

N-[N'-[4-[1-[(N-cyano-N'-methylcarbamimidoyl)amino]butyl]-1,3-thiazol-2-yl]carbamimidoyl]propanamide (PubChem CID 74042247) has the molecular formula C14H22N8OS and a molecular weight of 350.45 g/mol. Its IUPAC name is N-[N'-[4-[1-[(N-cyano-N'-methylcarbamimidoyl)amino]butyl]-1,3-thiazol-2-yl]carbamimidoyl]propanamide.

Molecular Properties

Compound NameN-[N'-[4-[1-[(N-cyano-N'-methylcarbamimidoyl)amino]butyl]-1,3-thiazol-2-yl]carbamimidoyl]propanamide
PubChem CID74042247
Molecular FormulaC14H22N8OS
Molecular Weight350.45 g/mol
Exact Mass350.16
IUPAC NameN-[N'-[4-[1-[(N-cyano-N'-methylcarbamimidoyl)amino]butyl]-1,3-thiazol-2-yl]carbamimidoyl]propanamide
SMILESCCCC(N/C(=N/C)NC#N)c1csc(N=C(N)NC(=O)CC)n1
InChIInChI=1S/C14H22N8OS/c1-4-6-9(19-13(17-3)18-8-15)10-7-24-14(20-10)22-12(16)21-11(23)5-2/h7,9H,4-6H2,1-3H3,(H2,17,18,19)(H3,16,20,21,22,23)
InChIKeyYRNYUYILMIMCJQ-UHFFFAOYSA-N
XLogP1.10
TPSA140.58 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.45
LogP ≤ 51.10
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'enamine', '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-[N'-[4-[1-[(N-cyano-N'-methylcarbamimidoyl)amino]butyl]-1,3-thiazol-2-yl]carbamimidoyl]propanamide?
The IUPAC name of N-[N'-[4-[1-[(N-cyano-N'-methylcarbamimidoyl)amino]butyl]-1,3-thiazol-2-yl]carbamimidoyl]propanamide (CID 74042247) is N-[N'-[4-[1-[(N-cyano-N'-methylcarbamimidoyl)amino]butyl]-1,3-thiazol-2-yl]carbamimidoyl]propanamide.
What is the SMILES notation for N-[N'-[4-[1-[(N-cyano-N'-methylcarbamimidoyl)amino]butyl]-1,3-thiazol-2-yl]carbamimidoyl]propanamide?
The canonical SMILES for N-[N'-[4-[1-[(N-cyano-N'-methylcarbamimidoyl)amino]butyl]-1,3-thiazol-2-yl]carbamimidoyl]propanamide is CCCC(N/C(=N/C)NC#N)c1csc(N=C(N)NC(=O)CC)n1.
What is the InChIKey of N-[N'-[4-[1-[(N-cyano-N'-methylcarbamimidoyl)amino]butyl]-1,3-thiazol-2-yl]carbamimidoyl]propanamide?
The InChIKey is YRNYUYILMIMCJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N8OS/c1-4-6-9(19-13(17-3)18-8-15)10-7-24-14(20-10)22-12(16)21-11(23)5-2/h7,9H,4-6H2,1-3H3,(H2,17,18,19)(H3,16,20,21,22,23).
What are the key properties of N-[N'-[4-[1-[(N-cyano-N'-methylcarbamimidoyl)amino]butyl]-1,3-thiazol-2-yl]carbamimidoyl]propanamide?
N-[N'-[4-[1-[(N-cyano-N'-methylcarbamimidoyl)amino]butyl]-1,3-thiazol-2-yl]carbamimidoyl]propanamide has a molecular weight of 350.45 g/mol, XLogP of 1.10, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[N'-[4-[1-[(N-cyano-N'-methylcarbamimidoyl)amino]butyl]-1,3-thiazol-2-yl]carbamimidoyl]propanamide is sourced from PubChem (CID 74042247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).