N-tert-butyl-2-[[N'-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-N-(3-methylsulfanylpropyl)carbamimidoyl]amino]acetamide

C16H31N7OS — CID 111843150

IUPACN-tert-butyl-2-[[N'-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-N-(3-methylsulfanylpropyl)carbamimidoyl]amino]acetamide
SMILESCSCCCN/C(=N\Cc1nnc(C)n1C)NCC(=O)NC(C)(C)C
InChIInChI=1S/C16H31N7OS/c1-12-21-22-13(23(12)5)10-18-15(17-8-7-9-25-6)19-11-14(24)20-16(2,3)4/h7-11H2,1-6H3,(H,20,24)(H2,17,18,19)
InChIKeyWEWUNQLGJNHRAA-UHFFFAOYSA-N
MW369.54 g/mol
LogP0.83
Rot. Bonds8

About N-tert-butyl-2-[[N'-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-N-(3-methylsulfanylpropyl)carbamimidoyl]amino]acetamide

N-tert-butyl-2-[[N'-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-N-(3-methylsulfanylpropyl)carbamimidoyl]amino]acetamide (PubChem CID 111843150) has the molecular formula C16H31N7OS and a molecular weight of 369.54 g/mol. Its IUPAC name is N-tert-butyl-2-[[N'-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-N-(3-methylsulfanylpropyl)carbamimidoyl]amino]acetamide.

Molecular Properties

Compound NameN-tert-butyl-2-[[N'-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-N-(3-methylsulfanylpropyl)carbamimidoyl]amino]acetamide
PubChem CID111843150
Molecular FormulaC16H31N7OS
Molecular Weight369.54 g/mol
Exact Mass369.23
IUPAC NameN-tert-butyl-2-[[N'-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-N-(3-methylsulfanylpropyl)carbamimidoyl]amino]acetamide
SMILESCSCCCN/C(=N\Cc1nnc(C)n1C)NCC(=O)NC(C)(C)C
InChIInChI=1S/C16H31N7OS/c1-12-21-22-13(23(12)5)10-18-15(17-8-7-9-25-6)19-11-14(24)20-16(2,3)4/h7-11H2,1-6H3,(H,20,24)(H2,17,18,19)
InChIKeyWEWUNQLGJNHRAA-UHFFFAOYSA-N
XLogP0.83
TPSA96.23 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.54
LogP ≤ 50.83
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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Related Compounds

2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-(3-ethoxypropyl)-3-(3-methylsulfanylpropyl)guanidine
CID 111769723
2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-(2-methyl-2-piperidin-1-ylpropyl)-3-(3-methylsulfanylpropyl)guanidine
CID 111841750
1-cyclopropyl-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-(3-methylsulfanylpropyl)guanidine
CID 111495548
2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-(2-methyl-2-morpholin-4-ylpropyl)-3-(3-methylsulfanylpropyl)guanidine;hydroiodide
CID 111841681
1-[3-(cyclopropylmethoxy)propyl]-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-(3-methylsulfanylpropyl)guanidine;hydroiodide
CID 111843213
N-tert-butyl-2-[[N'-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-N-(1-phenylethyl)carbamimidoyl]amino]acetamide;hydroiodide
CID 111754066
2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-(3-methoxypropyl)-3-(2-methylsulfanylethyl)guanidine;hydroiodide
CID 111841897
N-tert-butyl-2-[[N'-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-N-[(1-ethylpyrrolidin-2-yl)methyl]carbamimidoyl]amino]acetamide
CID 111843146
1-tert-butyl-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-(3-ethoxypropyl)guanidine
CID 110965550
2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-(2,2-diphenylethyl)-3-(3-methylsulfanylpropyl)guanidine;hydroiodide
CID 111842367
2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-(3-ethoxypropyl)-3-(2-methylsulfanylethyl)guanidine;hydroiodide
CID 111344650
2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-(3-methylsulfanylpropyl)-3-(1-phenylethyl)guanidine;hydroiodide
CID 111492391

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-2-[[N'-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-N-(3-methylsulfanylpropyl)carbamimidoyl]amino]acetamide?
The IUPAC name of N-tert-butyl-2-[[N'-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-N-(3-methylsulfanylpropyl)carbamimidoyl]amino]acetamide (CID 111843150) is N-tert-butyl-2-[[N'-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-N-(3-methylsulfanylpropyl)carbamimidoyl]amino]acetamide.
What is the SMILES notation for N-tert-butyl-2-[[N'-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-N-(3-methylsulfanylpropyl)carbamimidoyl]amino]acetamide?
The canonical SMILES for N-tert-butyl-2-[[N'-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-N-(3-methylsulfanylpropyl)carbamimidoyl]amino]acetamide is CSCCCN/C(=N\Cc1nnc(C)n1C)NCC(=O)NC(C)(C)C.
What is the InChIKey of N-tert-butyl-2-[[N'-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-N-(3-methylsulfanylpropyl)carbamimidoyl]amino]acetamide?
The InChIKey is WEWUNQLGJNHRAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H31N7OS/c1-12-21-22-13(23(12)5)10-18-15(17-8-7-9-25-6)19-11-14(24)20-16(2,3)4/h7-11H2,1-6H3,(H,20,24)(H2,17,18,19).
What are the key properties of N-tert-butyl-2-[[N'-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-N-(3-methylsulfanylpropyl)carbamimidoyl]amino]acetamide?
N-tert-butyl-2-[[N'-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-N-(3-methylsulfanylpropyl)carbamimidoyl]amino]acetamide has a molecular weight of 369.54 g/mol, XLogP of 0.83, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-2-[[N'-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-N-(3-methylsulfanylpropyl)carbamimidoyl]amino]acetamide is sourced from PubChem (CID 111843150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).