N-tert-butyl-2-[[N'-methyl-N-[(5-methylthiophen-2-yl)methyl]carbamimidoyl]amino]acetamide

C14H24N4OS — CID 111384902

IUPACN-tert-butyl-2-[[N'-methyl-N-[(5-methylthiophen-2-yl)methyl]carbamimidoyl]amino]acetamide
SMILESC/N=C(\NCC(=O)NC(C)(C)C)NCc1ccc(C)s1
InChIInChI=1S/C14H24N4OS/c1-10-6-7-11(20-10)8-16-13(15-5)17-9-12(19)18-14(2,3)4/h6-7H,8-9H2,1-5H3,(H,18,19)(H2,15,16,17)
InChIKeyWGRQLDUZFOFXAU-UHFFFAOYSA-N
MW296.44 g/mol
LogP1.64
Rot. Bonds4

About N-tert-butyl-2-[[N'-methyl-N-[(5-methylthiophen-2-yl)methyl]carbamimidoyl]amino]acetamide

N-tert-butyl-2-[[N'-methyl-N-[(5-methylthiophen-2-yl)methyl]carbamimidoyl]amino]acetamide (PubChem CID 111384902) has the molecular formula C14H24N4OS and a molecular weight of 296.44 g/mol. Its IUPAC name is N-tert-butyl-2-[[N'-methyl-N-[(5-methylthiophen-2-yl)methyl]carbamimidoyl]amino]acetamide.

Molecular Properties

Compound NameN-tert-butyl-2-[[N'-methyl-N-[(5-methylthiophen-2-yl)methyl]carbamimidoyl]amino]acetamide
PubChem CID111384902
Molecular FormulaC14H24N4OS
Molecular Weight296.44 g/mol
Exact Mass296.17
IUPAC NameN-tert-butyl-2-[[N'-methyl-N-[(5-methylthiophen-2-yl)methyl]carbamimidoyl]amino]acetamide
SMILESC/N=C(\NCC(=O)NC(C)(C)C)NCc1ccc(C)s1
InChIInChI=1S/C14H24N4OS/c1-10-6-7-11(20-10)8-16-13(15-5)17-9-12(19)18-14(2,3)4/h6-7H,8-9H2,1-5H3,(H,18,19)(H2,15,16,17)
InChIKeyWGRQLDUZFOFXAU-UHFFFAOYSA-N
XLogP1.64
TPSA65.52 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.44
LogP ≤ 51.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-tert-butyl-2-methyl-3-[(5-methylthiophen-2-yl)methyl]guanidine;hydroiodide
CID 110967349
N-tert-butyl-2-[[N-[[5-(4-methoxyphenyl)thiophen-2-yl]methyl]-N'-methylcarbamimidoyl]amino]acetamide
CID 111967817
N,N-dimethyl-2-[[N'-methyl-N-[(5-methylthiophen-2-yl)methyl]carbamimidoyl]amino]acetamide;hydroiodide
CID 119133035
2,2-dimethyl-N-[2-[[N'-methyl-N-[(5-methylthiophen-2-yl)methyl]carbamimidoyl]amino]ethyl]propanamide;hydroiodide
CID 111899090
N-tert-butyl-2-[[N-[(4-chlorophenyl)methyl]-N'-methylcarbamimidoyl]amino]acetamide
CID 111130902
2-methyl-1-(2-methyl-2-methylsulfanylpropyl)-3-[(5-methylthiophen-2-yl)methyl]guanidine
CID 111609272
1-[2-(dimethylamino)-2-methylpropyl]-2-methyl-3-[(5-methylthiophen-2-yl)methyl]guanidine;hydroiodide
CID 111898538
N-tert-butyl-2-[[methyl-[(5-methylthiophen-2-yl)methyl]carbamoyl]amino]acetamide
CID 56824528
2-[[N-[(4-bromophenyl)methyl]-N'-methylcarbamimidoyl]amino]-N-tert-butylacetamide;hydroiodide
CID 111750010
N-tert-butyl-2-[[N-[(2,4-dimethylphenyl)methyl]-N'-methylcarbamimidoyl]amino]acetamide;hydroiodide
CID 111383607
N-tert-butyl-2-[[N'-methyl-N-[(4-methyl-1,3-thiazol-5-yl)methyl]carbamimidoyl]amino]acetamide
CID 111383029
1-(2-ethylsulfonylethyl)-2-methyl-3-[(5-methylthiophen-2-yl)methyl]guanidine
CID 111898769

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-2-[[N'-methyl-N-[(5-methylthiophen-2-yl)methyl]carbamimidoyl]amino]acetamide?
The IUPAC name of N-tert-butyl-2-[[N'-methyl-N-[(5-methylthiophen-2-yl)methyl]carbamimidoyl]amino]acetamide (CID 111384902) is N-tert-butyl-2-[[N'-methyl-N-[(5-methylthiophen-2-yl)methyl]carbamimidoyl]amino]acetamide.
What is the SMILES notation for N-tert-butyl-2-[[N'-methyl-N-[(5-methylthiophen-2-yl)methyl]carbamimidoyl]amino]acetamide?
The canonical SMILES for N-tert-butyl-2-[[N'-methyl-N-[(5-methylthiophen-2-yl)methyl]carbamimidoyl]amino]acetamide is C/N=C(\NCC(=O)NC(C)(C)C)NCc1ccc(C)s1.
What is the InChIKey of N-tert-butyl-2-[[N'-methyl-N-[(5-methylthiophen-2-yl)methyl]carbamimidoyl]amino]acetamide?
The InChIKey is WGRQLDUZFOFXAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24N4OS/c1-10-6-7-11(20-10)8-16-13(15-5)17-9-12(19)18-14(2,3)4/h6-7H,8-9H2,1-5H3,(H,18,19)(H2,15,16,17).
What are the key properties of N-tert-butyl-2-[[N'-methyl-N-[(5-methylthiophen-2-yl)methyl]carbamimidoyl]amino]acetamide?
N-tert-butyl-2-[[N'-methyl-N-[(5-methylthiophen-2-yl)methyl]carbamimidoyl]amino]acetamide has a molecular weight of 296.44 g/mol, XLogP of 1.64, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-2-[[N'-methyl-N-[(5-methylthiophen-2-yl)methyl]carbamimidoyl]amino]acetamide is sourced from PubChem (CID 111384902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).