propan-2-yl N-[bis(methylsulfanyl)carbamoyl]-N-(dimethylcarbamoyl)carbamimidate

C10H20N4O3S2 — CID 21442112

IUPACpropan-2-yl N-[bis(methylsulfanyl)carbamoyl]-N-(dimethylcarbamoyl)carbamimidate
SMILES[H]/N=C(\OC(C)C)N(C(=O)N(C)C)C(=O)N(SC)SC
InChIInChI=1S/C10H20N4O3S2/c1-7(2)17-8(11)13(9(15)12(3)4)10(16)14(18-5)19-6/h7,11H,1-6H3/b11-8-
InChIKeySIZCWKWAAAEPEX-FLIBITNWSA-N
MW308.43 g/mol
LogP2.31
Rot. Bonds3

About propan-2-yl N-[bis(methylsulfanyl)carbamoyl]-N-(dimethylcarbamoyl)carbamimidate

propan-2-yl N-[bis(methylsulfanyl)carbamoyl]-N-(dimethylcarbamoyl)carbamimidate (PubChem CID 21442112) has the molecular formula C10H20N4O3S2 and a molecular weight of 308.43 g/mol. Its IUPAC name is propan-2-yl N-[bis(methylsulfanyl)carbamoyl]-N-(dimethylcarbamoyl)carbamimidate.

Molecular Properties

Compound Namepropan-2-yl N-[bis(methylsulfanyl)carbamoyl]-N-(dimethylcarbamoyl)carbamimidate
PubChem CID21442112
Molecular FormulaC10H20N4O3S2
Molecular Weight308.43 g/mol
Exact Mass308.10
IUPAC Namepropan-2-yl N-[bis(methylsulfanyl)carbamoyl]-N-(dimethylcarbamoyl)carbamimidate
SMILES[H]/N=C(\OC(C)C)N(C(=O)N(C)C)C(=O)N(SC)SC
InChIInChI=1S/C10H20N4O3S2/c1-7(2)17-8(11)13(9(15)12(3)4)10(16)14(18-5)19-6/h7,11H,1-6H3/b11-8-
InChIKeySIZCWKWAAAEPEX-FLIBITNWSA-N
XLogP2.31
TPSA76.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.43
LogP ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-[bis(methylsulfanyl)carbamoyl]-N-(dimethylcarbamothioyl)carbamimidate
CID 21442030
prop-2-enyl N-[bis(methylsulfanyl)carbamoyl]-N-butylcarbamimidate
CID 21442123
[(E)-oct-2-enyl] N-(dimethylcarbamoyl)-N-(propan-2-ylsulfanylcarbamoyl)carbamimidate
CID 21442083
propan-2-yl 2-imino-3-methylbutanoate
CID 90949713
ethyl N-(dimethylcarbamoyl)-N-(phenylsulfanylcarbamoyl)carbamimidate
CID 21442328
methyl N-butan-2-yl-N-[ethylsulfanyl(methyl)carbamoyl]carbamimidate
CID 21441936
propan-2-yl 2-(difluoromethyl)-2-ethylbutanoate
CID 118087278
methyl N-methyl-N-propan-2-ylcarbamimidate
CID 45087420
propan-2-yl N-methyl-N-(4-methylsulfanylbutan-2-yl)carbamate
CID 116658052
propan-2-yl N,N-difluorocarbamate
CID 536200
ethyl 2-[hydroxy(methyl)amino]-2-iminoacetate
CID 24976651
N,N-dimethyl-2-[methyl(propanimidoyl)amino]acetamide
CID 146735988

Frequently Asked Questions

What is the IUPAC name of propan-2-yl N-[bis(methylsulfanyl)carbamoyl]-N-(dimethylcarbamoyl)carbamimidate?
The IUPAC name of propan-2-yl N-[bis(methylsulfanyl)carbamoyl]-N-(dimethylcarbamoyl)carbamimidate (CID 21442112) is propan-2-yl N-[bis(methylsulfanyl)carbamoyl]-N-(dimethylcarbamoyl)carbamimidate.
What is the SMILES notation for propan-2-yl N-[bis(methylsulfanyl)carbamoyl]-N-(dimethylcarbamoyl)carbamimidate?
The canonical SMILES for propan-2-yl N-[bis(methylsulfanyl)carbamoyl]-N-(dimethylcarbamoyl)carbamimidate is [H]/N=C(\OC(C)C)N(C(=O)N(C)C)C(=O)N(SC)SC.
What is the InChIKey of propan-2-yl N-[bis(methylsulfanyl)carbamoyl]-N-(dimethylcarbamoyl)carbamimidate?
The InChIKey is SIZCWKWAAAEPEX-FLIBITNWSA-N. The full InChI is InChI=1S/C10H20N4O3S2/c1-7(2)17-8(11)13(9(15)12(3)4)10(16)14(18-5)19-6/h7,11H,1-6H3/b11-8-.
What are the key properties of propan-2-yl N-[bis(methylsulfanyl)carbamoyl]-N-(dimethylcarbamoyl)carbamimidate?
propan-2-yl N-[bis(methylsulfanyl)carbamoyl]-N-(dimethylcarbamoyl)carbamimidate has a molecular weight of 308.43 g/mol, XLogP of 2.31, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl N-[bis(methylsulfanyl)carbamoyl]-N-(dimethylcarbamoyl)carbamimidate is sourced from PubChem (CID 21442112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).