S-iodo N-methyl-N-(methylcarbamoyl)carbamothioate

C4H7IN2O2S — CID 149024381

IUPACS-iodo N-methyl-N-(methylcarbamoyl)carbamothioate
SMILESCNC(=O)N(C)C(=O)SI
InChIInChI=1S/C4H7IN2O2S/c1-6-3(8)7(2)4(9)10-5/h1-2H3,(H,6,8)
InChIKeyQECFOYINCHLSFR-UHFFFAOYSA-N
MW274.08 g/mol
LogP1.46
Rot. Bonds

About S-iodo N-methyl-N-(methylcarbamoyl)carbamothioate

S-iodo N-methyl-N-(methylcarbamoyl)carbamothioate (PubChem CID 149024381) has the molecular formula C4H7IN2O2S and a molecular weight of 274.08 g/mol. Its IUPAC name is S-iodo N-methyl-N-(methylcarbamoyl)carbamothioate.

Molecular Properties

Compound NameS-iodo N-methyl-N-(methylcarbamoyl)carbamothioate
PubChem CID149024381
Molecular FormulaC4H7IN2O2S
Molecular Weight274.08 g/mol
Exact Mass273.93
IUPAC NameS-iodo N-methyl-N-(methylcarbamoyl)carbamothioate
SMILESCNC(=O)N(C)C(=O)SI
InChIInChI=1S/C4H7IN2O2S/c1-6-3(8)7(2)4(9)10-5/h1-2H3,(H,6,8)
InChIKeyQECFOYINCHLSFR-UHFFFAOYSA-N
XLogP1.46
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.08
LogP ≤ 51.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1,3-dimethyl-1-(1-methylsulfanylethenyl)urea
CID 155064860
1,3-dimethyl-1-selanylurea
CID 173304462
CID 142345131
CID 142345131
1-[[(E)-2-aminoethenyl]carbamoyl]-1,3-dimethylurea
CID 131233680
1-[methyl(methylcarbamoyl)amino]-2,2-dinitroethenolate
CID 177455499
benzene;ethane;1,1,3-trimethylurea
CID 91245695
S-iodo N-ethyl-N-methylcarbamothioate
CID 166684572
hydroxy-[hydroxy(oxo)phosphaniumyl]oxy-oxophosphanium;1,1,3-trimethylurea
CID 87619388
1,3-dimethyl-1-[(E)-prop-1-enyl]urea
CID 44554794
hydroxy(methylcarbamoyl)carbamic acid
CID 55286396
1-butan-2-yl-1,3-dimethylurea
CID 87182460
1-cyclobutyl-1,3-dimethylurea
CID 66861755

Frequently Asked Questions

What is the IUPAC name of S-iodo N-methyl-N-(methylcarbamoyl)carbamothioate?
The IUPAC name of S-iodo N-methyl-N-(methylcarbamoyl)carbamothioate (CID 149024381) is S-iodo N-methyl-N-(methylcarbamoyl)carbamothioate.
What is the SMILES notation for S-iodo N-methyl-N-(methylcarbamoyl)carbamothioate?
The canonical SMILES for S-iodo N-methyl-N-(methylcarbamoyl)carbamothioate is CNC(=O)N(C)C(=O)SI.
What is the InChIKey of S-iodo N-methyl-N-(methylcarbamoyl)carbamothioate?
The InChIKey is QECFOYINCHLSFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H7IN2O2S/c1-6-3(8)7(2)4(9)10-5/h1-2H3,(H,6,8).
What are the key properties of S-iodo N-methyl-N-(methylcarbamoyl)carbamothioate?
S-iodo N-methyl-N-(methylcarbamoyl)carbamothioate has a molecular weight of 274.08 g/mol, XLogP of 1.46, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for S-iodo N-methyl-N-(methylcarbamoyl)carbamothioate is sourced from PubChem (CID 149024381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).