methyl N-(tert-butylcarbamoyl)-N-(methylsulfanylcarbamoyl)carbamimidate

C9H18N4O3S — CID 21442168

IUPACmethyl N-(tert-butylcarbamoyl)-N-(methylsulfanylcarbamoyl)carbamimidate
SMILES[H]/N=C(\OC)N(C(=O)NSC)C(=O)NC(C)(C)C
InChIInChI=1S/C9H18N4O3S/c1-9(2,3)11-7(14)13(6(10)16-4)8(15)12-17-5/h10H,1-5H3,(H,11,14)(H,12,15)/b10-6-
InChIKeySSVBUSNURBDDRN-POHAHGRESA-N
MW262.33 g/mol
LogP1.37
Rot. Bonds1

About methyl N-(tert-butylcarbamoyl)-N-(methylsulfanylcarbamoyl)carbamimidate

methyl N-(tert-butylcarbamoyl)-N-(methylsulfanylcarbamoyl)carbamimidate (PubChem CID 21442168) has the molecular formula C9H18N4O3S and a molecular weight of 262.33 g/mol. Its IUPAC name is methyl N-(tert-butylcarbamoyl)-N-(methylsulfanylcarbamoyl)carbamimidate.

Molecular Properties

Compound Namemethyl N-(tert-butylcarbamoyl)-N-(methylsulfanylcarbamoyl)carbamimidate
PubChem CID21442168
Molecular FormulaC9H18N4O3S
Molecular Weight262.33 g/mol
Exact Mass262.11
IUPAC Namemethyl N-(tert-butylcarbamoyl)-N-(methylsulfanylcarbamoyl)carbamimidate
SMILES[H]/N=C(\OC)N(C(=O)NSC)C(=O)NC(C)(C)C
InChIInChI=1S/C9H18N4O3S/c1-9(2,3)11-7(14)13(6(10)16-4)8(15)12-17-5/h10H,1-5H3,(H,11,14)(H,12,15)/b10-6-
InChIKeySSVBUSNURBDDRN-POHAHGRESA-N
XLogP1.37
TPSA94.52 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.33
LogP ≤ 51.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl N-carbamoyl-N-(methylsulfanylcarbamoyl)carbamimidate
CID 21441996
methyl 2-[[tert-butylcarbamoyl-(C-methoxycarbonimidoyl)carbamoyl]amino]acetate
CID 21442300
methyl N-(tert-butylcarbamoyl)-N-(thiazinane-2-carbonyl)carbamimidate
CID 21442058
methyl N-(cyclohexylcarbamoyl)-N-(cyclohexylsulfanylcarbamoyl)carbamimidate
CID 21442244
methyl N-(propan-2-ylcarbamothioyl)-N-(propan-2-ylsulfanylcarbamoyl)carbamimidate
CID 21442312
methyl N-(pentan-2-ylcarbamoyl)-N-(prop-2-enylsulfanylcarbamoyl)carbamimidate
CID 21442263
methyl N-[(2-methylcyclohexyl)sulfanylcarbamoyl]-N-(propan-2-ylcarbamoyl)carbamimidate
CID 21441925
methyl N-[bis(methylsulfanyl)carbamoyl]-N-(dimethylcarbamothioyl)carbamimidate
CID 21442030
3-tert-butyl-1,1-bis[N-(4-fluoro-2,6-dimethylphenyl)-N-methylcarbamimidoyl]urea
CID 57152046
methyl N-(methylcarbamoyl)-N-(thiazepane-2-carbonyl)carbamimidate
CID 21442286
[N-(tert-butylcarbamoyl)carbamimidoyl]azanide;yttrium
CID 168847602
methyl 4-[tert-butylcarbamoyl(methyl)amino]butanoate
CID 55028566

Frequently Asked Questions

What is the IUPAC name of methyl N-(tert-butylcarbamoyl)-N-(methylsulfanylcarbamoyl)carbamimidate?
The IUPAC name of methyl N-(tert-butylcarbamoyl)-N-(methylsulfanylcarbamoyl)carbamimidate (CID 21442168) is methyl N-(tert-butylcarbamoyl)-N-(methylsulfanylcarbamoyl)carbamimidate.
What is the SMILES notation for methyl N-(tert-butylcarbamoyl)-N-(methylsulfanylcarbamoyl)carbamimidate?
The canonical SMILES for methyl N-(tert-butylcarbamoyl)-N-(methylsulfanylcarbamoyl)carbamimidate is [H]/N=C(\OC)N(C(=O)NSC)C(=O)NC(C)(C)C.
What is the InChIKey of methyl N-(tert-butylcarbamoyl)-N-(methylsulfanylcarbamoyl)carbamimidate?
The InChIKey is SSVBUSNURBDDRN-POHAHGRESA-N. The full InChI is InChI=1S/C9H18N4O3S/c1-9(2,3)11-7(14)13(6(10)16-4)8(15)12-17-5/h10H,1-5H3,(H,11,14)(H,12,15)/b10-6-.
What are the key properties of methyl N-(tert-butylcarbamoyl)-N-(methylsulfanylcarbamoyl)carbamimidate?
methyl N-(tert-butylcarbamoyl)-N-(methylsulfanylcarbamoyl)carbamimidate has a molecular weight of 262.33 g/mol, XLogP of 1.37, 1 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-(tert-butylcarbamoyl)-N-(methylsulfanylcarbamoyl)carbamimidate is sourced from PubChem (CID 21442168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).