N-tert-butyl-2-[[N'-methyl-N-[(4-methylsulfanyloxan-4-yl)methyl]carbamimidoyl]amino]acetamide;hydroiodide

C15H31IN4O2S — CID 111518742

IUPACN-tert-butyl-2-[[N'-methyl-N-[(4-methylsulfanyloxan-4-yl)methyl]carbamimidoyl]amino]acetamide;hydroiodide
SMILESC/N=C(\NCC(=O)NC(C)(C)C)NCC1(SC)CCOCC1.I
InChIInChI=1S/C15H30N4O2S.HI/c1-14(2,3)19-12(20)10-17-13(16-4)18-11-15(22-5)6-8-21-9-7-15;/h6-11H2,1-5H3,(H,19,20)(H2,16,17,18);1H
InChIKeyJUAXNVAGDVGVHB-UHFFFAOYSA-N
MW458.41 g/mol
LogP1.60
Rot. Bonds5

About N-tert-butyl-2-[[N'-methyl-N-[(4-methylsulfanyloxan-4-yl)methyl]carbamimidoyl]amino]acetamide;hydroiodide

N-tert-butyl-2-[[N'-methyl-N-[(4-methylsulfanyloxan-4-yl)methyl]carbamimidoyl]amino]acetamide;hydroiodide (PubChem CID 111518742) has the molecular formula C15H31IN4O2S and a molecular weight of 458.41 g/mol. Its IUPAC name is N-tert-butyl-2-[[N'-methyl-N-[(4-methylsulfanyloxan-4-yl)methyl]carbamimidoyl]amino]acetamide;hydroiodide.

Molecular Properties

Compound NameN-tert-butyl-2-[[N'-methyl-N-[(4-methylsulfanyloxan-4-yl)methyl]carbamimidoyl]amino]acetamide;hydroiodide
PubChem CID111518742
Molecular FormulaC15H31IN4O2S
Molecular Weight458.41 g/mol
Exact Mass458.12
IUPAC NameN-tert-butyl-2-[[N'-methyl-N-[(4-methylsulfanyloxan-4-yl)methyl]carbamimidoyl]amino]acetamide;hydroiodide
SMILESC/N=C(\NCC(=O)NC(C)(C)C)NCC1(SC)CCOCC1.I
InChIInChI=1S/C15H30N4O2S.HI/c1-14(2,3)19-12(20)10-17-13(16-4)18-11-15(22-5)6-8-21-9-7-15;/h6-11H2,1-5H3,(H,19,20)(H2,16,17,18);1H
InChIKeyJUAXNVAGDVGVHB-UHFFFAOYSA-N
XLogP1.60
TPSA74.75 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.41
LogP ≤ 51.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-(cyclopropylmethyl)-2-methyl-3-[(4-methylsulfanyloxan-4-yl)methyl]guanidine;hydroiodide
CID 111690123
2-[[N-[[4-(4-bromophenyl)oxan-4-yl]methyl]-N'-methylcarbamimidoyl]amino]-N-tert-butylacetamide;hydroiodide
CID 111384410
N-tert-butyl-2-[[N'-methyl-N-[(3-methyloxetan-3-yl)methyl]carbamimidoyl]amino]acetamide
CID 111831722
N-tert-butyl-2-[[N'-methyl-N-[[4-(2-methylphenyl)oxan-4-yl]methyl]carbamimidoyl]amino]acetamide;hydroiodide
CID 111385075
N-tert-butyl-2-[[N'-methyl-N-[(1-morpholin-4-ylcyclohexyl)methyl]carbamimidoyl]amino]acetamide
CID 111003765
2-[[N-[[4-(1,3-benzodioxol-5-yl)oxan-4-yl]methyl]-N'-methylcarbamimidoyl]amino]-N-tert-butylacetamide;hydroiodide
CID 111385047
N-tert-butyl-2-[(N-tert-butyl-N'-methylcarbamimidoyl)amino]acetamide;hydroiodide
CID 110965911
2-methyl-1-[(4-methylsulfanyloxan-4-yl)methyl]-3-pentylguanidine
CID 111510472
2-methyl-1-(4-methylpentyl)-3-[(4-methylsulfanyloxan-4-yl)methyl]guanidine;hydroiodide
CID 111690159
N-tert-butyl-2-[[N'-methyl-N-[[4-[3-(trifluoromethyl)phenyl]oxan-4-yl]methyl]carbamimidoyl]amino]acetamide;hydroiodide
CID 111385087
1-(3-butoxypropyl)-2-methyl-3-[(4-methylsulfanyloxan-4-yl)methyl]guanidine;hydroiodide
CID 111513175
N-tert-butyl-2-[(N-ethyl-N'-methylcarbamimidoyl)amino]acetamide;hydroiodide
CID 111384012

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-2-[[N'-methyl-N-[(4-methylsulfanyloxan-4-yl)methyl]carbamimidoyl]amino]acetamide;hydroiodide?
The IUPAC name of N-tert-butyl-2-[[N'-methyl-N-[(4-methylsulfanyloxan-4-yl)methyl]carbamimidoyl]amino]acetamide;hydroiodide (CID 111518742) is N-tert-butyl-2-[[N'-methyl-N-[(4-methylsulfanyloxan-4-yl)methyl]carbamimidoyl]amino]acetamide;hydroiodide.
What is the SMILES notation for N-tert-butyl-2-[[N'-methyl-N-[(4-methylsulfanyloxan-4-yl)methyl]carbamimidoyl]amino]acetamide;hydroiodide?
The canonical SMILES for N-tert-butyl-2-[[N'-methyl-N-[(4-methylsulfanyloxan-4-yl)methyl]carbamimidoyl]amino]acetamide;hydroiodide is C/N=C(\NCC(=O)NC(C)(C)C)NCC1(SC)CCOCC1.I.
What is the InChIKey of N-tert-butyl-2-[[N'-methyl-N-[(4-methylsulfanyloxan-4-yl)methyl]carbamimidoyl]amino]acetamide;hydroiodide?
The InChIKey is JUAXNVAGDVGVHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H30N4O2S.HI/c1-14(2,3)19-12(20)10-17-13(16-4)18-11-15(22-5)6-8-21-9-7-15;/h6-11H2,1-5H3,(H,19,20)(H2,16,17,18);1H.
What are the key properties of N-tert-butyl-2-[[N'-methyl-N-[(4-methylsulfanyloxan-4-yl)methyl]carbamimidoyl]amino]acetamide;hydroiodide?
N-tert-butyl-2-[[N'-methyl-N-[(4-methylsulfanyloxan-4-yl)methyl]carbamimidoyl]amino]acetamide;hydroiodide has a molecular weight of 458.41 g/mol, XLogP of 1.60, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-2-[[N'-methyl-N-[(4-methylsulfanyloxan-4-yl)methyl]carbamimidoyl]amino]acetamide;hydroiodide is sourced from PubChem (CID 111518742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).