N-[2,2,2-trichloro-1-[(2,4-dimethylphenyl)carbamothioylamino]ethyl]benzamide

C18H18Cl3N3OS — CID 3090814

IUPACN-[2,2,2-trichloro-1-[(2,4-dimethylphenyl)carbamothioylamino]ethyl]benzamide
SMILESCc1ccc(NC(=S)NC(NC(=O)c2ccccc2)C(Cl)(Cl)Cl)c(C)c1
InChIInChI=1S/C18H18Cl3N3OS/c1-11-8-9-14(12(2)10-11)22-17(26)24-16(18(19,20)21)23-15(25)13-6-4-3-5-7-13/h3-10,16H,1-2H3,(H,23,25)(H2,22,24,26)
InChIKeyZSXIKEGUNOZZJM-UHFFFAOYSA-N
MW430.79 g/mol
LogP4.72
Rot. Bonds4

About N-[2,2,2-trichloro-1-[(2,4-dimethylphenyl)carbamothioylamino]ethyl]benzamide

N-[2,2,2-trichloro-1-[(2,4-dimethylphenyl)carbamothioylamino]ethyl]benzamide (PubChem CID 3090814) has the molecular formula C18H18Cl3N3OS and a molecular weight of 430.79 g/mol. Its IUPAC name is N-[2,2,2-trichloro-1-[(2,4-dimethylphenyl)carbamothioylamino]ethyl]benzamide.

Molecular Properties

Compound NameN-[2,2,2-trichloro-1-[(2,4-dimethylphenyl)carbamothioylamino]ethyl]benzamide
PubChem CID3090814
Molecular FormulaC18H18Cl3N3OS
Molecular Weight430.79 g/mol
Exact Mass429.02
IUPAC NameN-[2,2,2-trichloro-1-[(2,4-dimethylphenyl)carbamothioylamino]ethyl]benzamide
SMILESCc1ccc(NC(=S)NC(NC(=O)c2ccccc2)C(Cl)(Cl)Cl)c(C)c1
InChIInChI=1S/C18H18Cl3N3OS/c1-11-8-9-14(12(2)10-11)22-17(26)24-16(18(19,20)21)23-15(25)13-6-4-3-5-7-13/h3-10,16H,1-2H3,(H,23,25)(H2,22,24,26)
InChIKeyZSXIKEGUNOZZJM-UHFFFAOYSA-N
XLogP4.72
TPSA53.16 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.79
LogP ≤ 54.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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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Frequently Asked Questions

What is the IUPAC name of N-[2,2,2-trichloro-1-[(2,4-dimethylphenyl)carbamothioylamino]ethyl]benzamide?
The IUPAC name of N-[2,2,2-trichloro-1-[(2,4-dimethylphenyl)carbamothioylamino]ethyl]benzamide (CID 3090814) is N-[2,2,2-trichloro-1-[(2,4-dimethylphenyl)carbamothioylamino]ethyl]benzamide.
What is the SMILES notation for N-[2,2,2-trichloro-1-[(2,4-dimethylphenyl)carbamothioylamino]ethyl]benzamide?
The canonical SMILES for N-[2,2,2-trichloro-1-[(2,4-dimethylphenyl)carbamothioylamino]ethyl]benzamide is Cc1ccc(NC(=S)NC(NC(=O)c2ccccc2)C(Cl)(Cl)Cl)c(C)c1.
What is the InChIKey of N-[2,2,2-trichloro-1-[(2,4-dimethylphenyl)carbamothioylamino]ethyl]benzamide?
The InChIKey is ZSXIKEGUNOZZJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18Cl3N3OS/c1-11-8-9-14(12(2)10-11)22-17(26)24-16(18(19,20)21)23-15(25)13-6-4-3-5-7-13/h3-10,16H,1-2H3,(H,23,25)(H2,22,24,26).
What are the key properties of N-[2,2,2-trichloro-1-[(2,4-dimethylphenyl)carbamothioylamino]ethyl]benzamide?
N-[2,2,2-trichloro-1-[(2,4-dimethylphenyl)carbamothioylamino]ethyl]benzamide has a molecular weight of 430.79 g/mol, XLogP of 4.72, 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-[(2,4-dimethylphenyl)carbamothioylamino]ethyl]benzamide is sourced from PubChem (CID 3090814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).