N-[2,2,2-trichloro-1-(methylcarbamothioylamino)ethyl]formamide

C5H8Cl3N3OS — CID 134116661

IUPACN-[2,2,2-trichloro-1-(methylcarbamothioylamino)ethyl]formamide
SMILESCNC(=S)NC(NC=O)C(Cl)(Cl)Cl
InChIInChI=1S/C5H8Cl3N3OS/c1-9-4(13)11-3(10-2-12)5(6,7)8/h2-3H,1H3,(H,10,12)(H2,9,11,13)
InChIKeyVLEAZAJSLDLEMB-UHFFFAOYSA-N
MW264.57 g/mol
LogP0.52
Rot. Bonds3

About N-[2,2,2-trichloro-1-(methylcarbamothioylamino)ethyl]formamide

N-[2,2,2-trichloro-1-(methylcarbamothioylamino)ethyl]formamide (PubChem CID 134116661) has the molecular formula C5H8Cl3N3OS and a molecular weight of 264.57 g/mol. Its IUPAC name is N-[2,2,2-trichloro-1-(methylcarbamothioylamino)ethyl]formamide.

Molecular Properties

Compound NameN-[2,2,2-trichloro-1-(methylcarbamothioylamino)ethyl]formamide
PubChem CID134116661
Molecular FormulaC5H8Cl3N3OS
Molecular Weight264.57 g/mol
Exact Mass262.95
IUPAC NameN-[2,2,2-trichloro-1-(methylcarbamothioylamino)ethyl]formamide
SMILESCNC(=S)NC(NC=O)C(Cl)(Cl)Cl
InChIInChI=1S/C5H8Cl3N3OS/c1-9-4(13)11-3(10-2-12)5(6,7)8/h2-3H,1H3,(H,10,12)(H2,9,11,13)
InChIKeyVLEAZAJSLDLEMB-UHFFFAOYSA-N
XLogP0.52
TPSA53.16 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.57
LogP ≤ 50.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[2,2,2-trichloro-1-(methylcarbamothioylamino)ethyl]formamide?
The IUPAC name of N-[2,2,2-trichloro-1-(methylcarbamothioylamino)ethyl]formamide (CID 134116661) is N-[2,2,2-trichloro-1-(methylcarbamothioylamino)ethyl]formamide.
What is the SMILES notation for N-[2,2,2-trichloro-1-(methylcarbamothioylamino)ethyl]formamide?
The canonical SMILES for N-[2,2,2-trichloro-1-(methylcarbamothioylamino)ethyl]formamide is CNC(=S)NC(NC=O)C(Cl)(Cl)Cl.
What is the InChIKey of N-[2,2,2-trichloro-1-(methylcarbamothioylamino)ethyl]formamide?
The InChIKey is VLEAZAJSLDLEMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H8Cl3N3OS/c1-9-4(13)11-3(10-2-12)5(6,7)8/h2-3H,1H3,(H,10,12)(H2,9,11,13).
What are the key properties of N-[2,2,2-trichloro-1-(methylcarbamothioylamino)ethyl]formamide?
N-[2,2,2-trichloro-1-(methylcarbamothioylamino)ethyl]formamide has a molecular weight of 264.57 g/mol, XLogP of 0.52, 3 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2,2,2-trichloro-1-(methylcarbamothioylamino)ethyl]formamide is sourced from PubChem (CID 134116661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).