N-[2,2,2-trichloro-1-[(3-methylphenyl)carbamothioylamino]ethyl]furan-2-carboxamide

C15H14Cl3N3O2S — CID 3094957

IUPACN-[2,2,2-trichloro-1-[(3-methylphenyl)carbamothioylamino]ethyl]furan-2-carboxamide
SMILESCc1cccc(NC(=S)NC(NC(=O)c2ccco2)C(Cl)(Cl)Cl)c1
InChIInChI=1S/C15H14Cl3N3O2S/c1-9-4-2-5-10(8-9)19-14(24)21-13(15(16,17)18)20-12(22)11-6-3-7-23-11/h2-8,13H,1H3,(H,20,22)(H2,19,21,24)
InChIKeyKYPOBPIJDVUUPQ-UHFFFAOYSA-N
MW406.72 g/mol
LogP4.00
Rot. Bonds4

About N-[2,2,2-trichloro-1-[(3-methylphenyl)carbamothioylamino]ethyl]furan-2-carboxamide

N-[2,2,2-trichloro-1-[(3-methylphenyl)carbamothioylamino]ethyl]furan-2-carboxamide (PubChem CID 3094957) has the molecular formula C15H14Cl3N3O2S and a molecular weight of 406.72 g/mol. Its IUPAC name is N-[2,2,2-trichloro-1-[(3-methylphenyl)carbamothioylamino]ethyl]furan-2-carboxamide.

Molecular Properties

Compound NameN-[2,2,2-trichloro-1-[(3-methylphenyl)carbamothioylamino]ethyl]furan-2-carboxamide
PubChem CID3094957
Molecular FormulaC15H14Cl3N3O2S
Molecular Weight406.72 g/mol
Exact Mass404.99
IUPAC NameN-[2,2,2-trichloro-1-[(3-methylphenyl)carbamothioylamino]ethyl]furan-2-carboxamide
SMILESCc1cccc(NC(=S)NC(NC(=O)c2ccco2)C(Cl)(Cl)Cl)c1
InChIInChI=1S/C15H14Cl3N3O2S/c1-9-4-2-5-10(8-9)19-14(24)21-13(15(16,17)18)20-12(22)11-6-3-7-23-11/h2-8,13H,1H3,(H,20,22)(H2,19,21,24)
InChIKeyKYPOBPIJDVUUPQ-UHFFFAOYSA-N
XLogP4.00
TPSA66.30 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.72
LogP ≤ 54.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'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

1-(Furan-2-ylmethyl)-3-(2-methylphenyl)thiourea
CID 694026
1-[1-(3-Methylfuran-2-carbonyl)piperidin-4-yl]-3-[4-(trifluoromethyl)phenyl]urea
CID 118409083
1-(4-Acetylphenyl)-3-(furan-2-ylmethyl)thiourea
CID 863535
N-{1-[benzyl(methyl)amino]-2,2,2-trichloroethyl}furan-2-carboxamide
CID 3114587
N-[3-(benzylcarbamoyl)phenyl]furan-2-carboxamide
CID 1331247
4-(3-{2,2,2-Trichloro-1-[(furan-2-carbonyl)-amino]-ethyl}-thioureido)-benzoic acid
CID 2829932
N-(2-furylmethyl)-N'-[4-(4-morpholinylcarbonyl)phenyl]thiourea
CID 970217
N-(3-acetylphenyl)-N'-(2-furylmethyl)thiourea
CID 970276
4-({[(2-Furylmethyl)amino]carbonothioyl}amino)benzamide
CID 971328
N-(2-ethoxyphenyl)-N'-(2-furoyl)thiourea
CID 1226907
[2-(4-Methylanilino)-2-oxoethyl] 2-(furan-2-carbonylamino)acetate
CID 2430426
N-[3-oxo-3-[3-(trifluoromethyl)anilino]propyl]furan-2-carboxamide
CID 2446512

Frequently Asked Questions

What is the IUPAC name of N-[2,2,2-trichloro-1-[(3-methylphenyl)carbamothioylamino]ethyl]furan-2-carboxamide?
The IUPAC name of N-[2,2,2-trichloro-1-[(3-methylphenyl)carbamothioylamino]ethyl]furan-2-carboxamide (CID 3094957) is N-[2,2,2-trichloro-1-[(3-methylphenyl)carbamothioylamino]ethyl]furan-2-carboxamide.
What is the SMILES notation for N-[2,2,2-trichloro-1-[(3-methylphenyl)carbamothioylamino]ethyl]furan-2-carboxamide?
The canonical SMILES for N-[2,2,2-trichloro-1-[(3-methylphenyl)carbamothioylamino]ethyl]furan-2-carboxamide is Cc1cccc(NC(=S)NC(NC(=O)c2ccco2)C(Cl)(Cl)Cl)c1.
What is the InChIKey of N-[2,2,2-trichloro-1-[(3-methylphenyl)carbamothioylamino]ethyl]furan-2-carboxamide?
The InChIKey is KYPOBPIJDVUUPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14Cl3N3O2S/c1-9-4-2-5-10(8-9)19-14(24)21-13(15(16,17)18)20-12(22)11-6-3-7-23-11/h2-8,13H,1H3,(H,20,22)(H2,19,21,24).
What are the key properties of N-[2,2,2-trichloro-1-[(3-methylphenyl)carbamothioylamino]ethyl]furan-2-carboxamide?
N-[2,2,2-trichloro-1-[(3-methylphenyl)carbamothioylamino]ethyl]furan-2-carboxamide has a molecular weight of 406.72 g/mol, XLogP of 4.00, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2,2,2-trichloro-1-[(3-methylphenyl)carbamothioylamino]ethyl]furan-2-carboxamide is sourced from PubChem (CID 3094957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).