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

C10H10Cl3N3OS — CID 3281860

IUPACN-[2,2,2-trichloro-1-(phenylcarbamothioylamino)ethyl]formamide
SMILESO=CNC(NC(=S)Nc1ccccc1)C(Cl)(Cl)Cl
InChIInChI=1S/C10H10Cl3N3OS/c11-10(12,13)8(14-6-17)16-9(18)15-7-4-2-1-3-5-7/h1-6,8H,(H,14,17)(H2,15,16,18)
InChIKeyFOVMVDFHECZEPP-UHFFFAOYSA-N
MW326.64 g/mol
LogP2.42
Rot. Bonds4

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

N-[2,2,2-trichloro-1-(phenylcarbamothioylamino)ethyl]formamide (PubChem CID 3281860) has the molecular formula C10H10Cl3N3OS and a molecular weight of 326.64 g/mol. Its IUPAC name is N-[2,2,2-trichloro-1-(phenylcarbamothioylamino)ethyl]formamide.

Molecular Properties

Compound NameN-[2,2,2-trichloro-1-(phenylcarbamothioylamino)ethyl]formamide
PubChem CID3281860
Molecular FormulaC10H10Cl3N3OS
Molecular Weight326.64 g/mol
Exact Mass324.96
IUPAC NameN-[2,2,2-trichloro-1-(phenylcarbamothioylamino)ethyl]formamide
SMILESO=CNC(NC(=S)Nc1ccccc1)C(Cl)(Cl)Cl
InChIInChI=1S/C10H10Cl3N3OS/c11-10(12,13)8(14-6-17)16-9(18)15-7-4-2-1-3-5-7/h1-6,8H,(H,14,17)(H2,15,16,18)
InChIKeyFOVMVDFHECZEPP-UHFFFAOYSA-N
XLogP2.42
TPSA53.16 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.64
LogP ≤ 52.42
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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Related Compounds

3-[(2,2,2-trichloro-1-formamidoethyl)carbamothioylamino]benzoic acid
CID 134099289
N-[2,2,2-trichloro-1-(phenylcarbamothioylamino)ethyl]benzamide
CID 3841401
2-fluoro-N-[2,2,2-trichloro-1-(phenylcarbamothioylamino)ethyl]acetamide
CID 5013069
N-[2,2,2-trichloro-1-(methylcarbamothioylamino)ethyl]formamide
CID 134116661
N-(2,2,2-trichloro-1-formamidoethyl)benzamide
CID 134108818
N-[(1R)-2,2,2-trichloro-1-(phenylcarbamothioylamino)ethyl]hexadecanamide
CID 98131982
N-[2,2,2-trichloro-1-(phenylcarbamothioylamino)ethyl]octadecanamide
CID 4194338
2-iodo-N-[2,2,2-trichloro-1-(phenylcarbamothioylamino)ethyl]benzamide
CID 3765479
(Z)-N-[(1R)-1-[(4-acetamidophenyl)carbamothioylamino]-2,2,2-trichloroethyl]-3-phenylprop-2-enamide
CID 92846953
4-[[2,2,2-trichloro-1-(3-phenylprop-2-enoylamino)ethyl]carbamothioylamino]benzoic acid
CID 2829977
2,2-dimethyl-N-[2,2,2-trichloro-1-[(4-phenylphenyl)carbamothioylamino]ethyl]propanamide
CID 3961635
N-[2,2,2-tribromo-1-(phenylcarbamothioylamino)ethyl]benzamide
CID 51056719

Frequently Asked Questions

What is the IUPAC name of N-[2,2,2-trichloro-1-(phenylcarbamothioylamino)ethyl]formamide?
The IUPAC name of N-[2,2,2-trichloro-1-(phenylcarbamothioylamino)ethyl]formamide (CID 3281860) is N-[2,2,2-trichloro-1-(phenylcarbamothioylamino)ethyl]formamide.
What is the SMILES notation for N-[2,2,2-trichloro-1-(phenylcarbamothioylamino)ethyl]formamide?
The canonical SMILES for N-[2,2,2-trichloro-1-(phenylcarbamothioylamino)ethyl]formamide is O=CNC(NC(=S)Nc1ccccc1)C(Cl)(Cl)Cl.
What is the InChIKey of N-[2,2,2-trichloro-1-(phenylcarbamothioylamino)ethyl]formamide?
The InChIKey is FOVMVDFHECZEPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10Cl3N3OS/c11-10(12,13)8(14-6-17)16-9(18)15-7-4-2-1-3-5-7/h1-6,8H,(H,14,17)(H2,15,16,18).
What are the key properties of N-[2,2,2-trichloro-1-(phenylcarbamothioylamino)ethyl]formamide?
N-[2,2,2-trichloro-1-(phenylcarbamothioylamino)ethyl]formamide has a molecular weight of 326.64 g/mol, XLogP of 2.42, 4 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-(phenylcarbamothioylamino)ethyl]formamide is sourced from PubChem (CID 3281860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).