[(E)-(2-methyl-2-methylsulfanylpropylidene)amino] N-methylcarbamate;urea

C8H18N4O3S — CID 87086671

IUPAC[(E)-(2-methyl-2-methylsulfanylpropylidene)amino] N-methylcarbamate;urea
SMILESCNC(=O)O/N=C/C(C)(C)SC.NC(N)=O
InChIInChI=1S/C7H14N2O2S.CH4N2O/c1-7(2,12-4)5-9-11-6(10)8-3;2-1(3)4/h5H,1-4H3,(H,8,10);(H4,2,3,4)/b9-5+;
InChIKeyDHZOXHHXAOBRSX-SZKNIZGXSA-N
MW250.32 g/mol
LogP0.49
Rot. Bonds3

About [(E)-(2-methyl-2-methylsulfanylpropylidene)amino] N-methylcarbamate;urea

[(E)-(2-methyl-2-methylsulfanylpropylidene)amino] N-methylcarbamate;urea (PubChem CID 87086671) has the molecular formula C8H18N4O3S and a molecular weight of 250.32 g/mol. Its IUPAC name is [(E)-(2-methyl-2-methylsulfanylpropylidene)amino] N-methylcarbamate;urea.

Molecular Properties

Compound Name[(E)-(2-methyl-2-methylsulfanylpropylidene)amino] N-methylcarbamate;urea
PubChem CID87086671
Molecular FormulaC8H18N4O3S
Molecular Weight250.32 g/mol
Exact Mass250.11
IUPAC Name[(E)-(2-methyl-2-methylsulfanylpropylidene)amino] N-methylcarbamate;urea
SMILESCNC(=O)O/N=C/C(C)(C)SC.NC(N)=O
InChIInChI=1S/C7H14N2O2S.CH4N2O/c1-7(2,12-4)5-9-11-6(10)8-3;2-1(3)4/h5H,1-4H3,(H,8,10);(H4,2,3,4)/b9-5+;
InChIKeyDHZOXHHXAOBRSX-SZKNIZGXSA-N
XLogP0.49
TPSA119.80 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.32
LogP ≤ 50.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(E)-(2-methyl-2-methylsulfanylpropylidene)amino] N-methylcarbamate;urea?
The IUPAC name of [(E)-(2-methyl-2-methylsulfanylpropylidene)amino] N-methylcarbamate;urea (CID 87086671) is [(E)-(2-methyl-2-methylsulfanylpropylidene)amino] N-methylcarbamate;urea.
What is the SMILES notation for [(E)-(2-methyl-2-methylsulfanylpropylidene)amino] N-methylcarbamate;urea?
The canonical SMILES for [(E)-(2-methyl-2-methylsulfanylpropylidene)amino] N-methylcarbamate;urea is CNC(=O)O/N=C/C(C)(C)SC.NC(N)=O.
What is the InChIKey of [(E)-(2-methyl-2-methylsulfanylpropylidene)amino] N-methylcarbamate;urea?
The InChIKey is DHZOXHHXAOBRSX-SZKNIZGXSA-N. The full InChI is InChI=1S/C7H14N2O2S.CH4N2O/c1-7(2,12-4)5-9-11-6(10)8-3;2-1(3)4/h5H,1-4H3,(H,8,10);(H4,2,3,4)/b9-5+;.
What are the key properties of [(E)-(2-methyl-2-methylsulfanylpropylidene)amino] N-methylcarbamate;urea?
[(E)-(2-methyl-2-methylsulfanylpropylidene)amino] N-methylcarbamate;urea has a molecular weight of 250.32 g/mol, XLogP of 0.49, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-(2-methyl-2-methylsulfanylpropylidene)amino] N-methylcarbamate;urea is sourced from PubChem (CID 87086671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).