ethyl N-[bis(methylsulfanyl)carbamoyl]-N'-(dimethylcarbamoyl)carbamimidate

C9H18N4O3S2 — CID 173453323

IUPACethyl N-[bis(methylsulfanyl)carbamoyl]-N'-(dimethylcarbamoyl)carbamimidate
SMILESCCOC(=NC(=O)N(C)C)NC(=O)N(SC)SC
InChIInChI=1S/C9H18N4O3S2/c1-6-16-7(10-8(14)12(2)3)11-9(15)13(17-4)18-5/h6H2,1-5H3,(H,10,11,14,15)
InChIKeyKXCLKSJVZABBKF-UHFFFAOYSA-N
MW294.40 g/mol
LogP1.63
Rot. Bonds3

About ethyl N-[bis(methylsulfanyl)carbamoyl]-N'-(dimethylcarbamoyl)carbamimidate

ethyl N-[bis(methylsulfanyl)carbamoyl]-N'-(dimethylcarbamoyl)carbamimidate (PubChem CID 173453323) has the molecular formula C9H18N4O3S2 and a molecular weight of 294.40 g/mol. Its IUPAC name is ethyl N-[bis(methylsulfanyl)carbamoyl]-N'-(dimethylcarbamoyl)carbamimidate.

Molecular Properties

Compound Nameethyl N-[bis(methylsulfanyl)carbamoyl]-N'-(dimethylcarbamoyl)carbamimidate
PubChem CID173453323
Molecular FormulaC9H18N4O3S2
Molecular Weight294.40 g/mol
Exact Mass294.08
IUPAC Nameethyl N-[bis(methylsulfanyl)carbamoyl]-N'-(dimethylcarbamoyl)carbamimidate
SMILESCCOC(=NC(=O)N(C)C)NC(=O)N(SC)SC
InChIInChI=1S/C9H18N4O3S2/c1-6-16-7(10-8(14)12(2)3)11-9(15)13(17-4)18-5/h6H2,1-5H3,(H,10,11,14,15)
InChIKeyKXCLKSJVZABBKF-UHFFFAOYSA-N
XLogP1.63
TPSA74.24 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.40
LogP ≤ 51.63
H-Bond Donors ≤ 51
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

ethyl N-(tert-butylcarbamoyl)-N'-(dimethylcarbamoyl)carbamimidate
CID 54202801
prop-2-enyl N'-(dimethylcarbamoyl)-N-(prop-2-enylsulfanylcarbamoyl)carbamimidate
CID 173453248
methyl N-(butylsulfanylcarbamoyl)-N'-(dimethylcarbamoyl)carbamimidate
CID 173453378
ethyl N-[acetyl(methyl)amino]carbamate
CID 175377387
diethyl carbonate;N,N-dimethylmethanamine
CID 88502244
methyl N'-butyl-N-(dimethylcarbamoyl)carbamimidate
CID 54566375
ethyl N-[(3-chlorophenyl)sulfanylcarbamoyl]-N'-(dimethylcarbamoyl)-N-propan-2-ylcarbamimidate
CID 173453527
CID 175796855
CID 175796855
ethyl N-[2-(dimethylamino)-2-oxoethyl]carbamate
CID 60652344
3-ethyl-2-methoxypent-2-enamide
CID 139570543
butan-2-yl N-[bis(propan-2-ylsulfanyl)carbamoyl]-N'-propan-2-ylcarbamimidate
CID 88816705
ethyl 2-[bis(methylsulfanyl)methylideneamino]acetate
CID 10242231

Frequently Asked Questions

What is the IUPAC name of ethyl N-[bis(methylsulfanyl)carbamoyl]-N'-(dimethylcarbamoyl)carbamimidate?
The IUPAC name of ethyl N-[bis(methylsulfanyl)carbamoyl]-N'-(dimethylcarbamoyl)carbamimidate (CID 173453323) is ethyl N-[bis(methylsulfanyl)carbamoyl]-N'-(dimethylcarbamoyl)carbamimidate.
What is the SMILES notation for ethyl N-[bis(methylsulfanyl)carbamoyl]-N'-(dimethylcarbamoyl)carbamimidate?
The canonical SMILES for ethyl N-[bis(methylsulfanyl)carbamoyl]-N'-(dimethylcarbamoyl)carbamimidate is CCOC(=NC(=O)N(C)C)NC(=O)N(SC)SC.
What is the InChIKey of ethyl N-[bis(methylsulfanyl)carbamoyl]-N'-(dimethylcarbamoyl)carbamimidate?
The InChIKey is KXCLKSJVZABBKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18N4O3S2/c1-6-16-7(10-8(14)12(2)3)11-9(15)13(17-4)18-5/h6H2,1-5H3,(H,10,11,14,15).
What are the key properties of ethyl N-[bis(methylsulfanyl)carbamoyl]-N'-(dimethylcarbamoyl)carbamimidate?
ethyl N-[bis(methylsulfanyl)carbamoyl]-N'-(dimethylcarbamoyl)carbamimidate has a molecular weight of 294.40 g/mol, XLogP of 1.63, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[bis(methylsulfanyl)carbamoyl]-N'-(dimethylcarbamoyl)carbamimidate is sourced from PubChem (CID 173453323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).