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

C18H17BrCl3N3OS — CID 3601688

IUPAC2-bromo-N-[2,2,2-trichloro-1-[(2,4-dimethylphenyl)carbamothioylamino]ethyl]benzamide
SMILESCc1ccc(NC(=S)NC(NC(=O)c2ccccc2Br)C(Cl)(Cl)Cl)c(C)c1
InChIInChI=1S/C18H17BrCl3N3OS/c1-10-7-8-14(11(2)9-10)23-17(27)25-16(18(20,21)22)24-15(26)12-5-3-4-6-13(12)19/h3-9,16H,1-2H3,(H,24,26)(H2,23,25,27)
InChIKeyAIFCUKYFNOOMCD-UHFFFAOYSA-N
MW509.68 g/mol
LogP5.48
Rot. Bonds4

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

2-bromo-N-[2,2,2-trichloro-1-[(2,4-dimethylphenyl)carbamothioylamino]ethyl]benzamide (PubChem CID 3601688) has the molecular formula C18H17BrCl3N3OS and a molecular weight of 509.68 g/mol. Its IUPAC name is 2-bromo-N-[2,2,2-trichloro-1-[(2,4-dimethylphenyl)carbamothioylamino]ethyl]benzamide.

Molecular Properties

Compound Name2-bromo-N-[2,2,2-trichloro-1-[(2,4-dimethylphenyl)carbamothioylamino]ethyl]benzamide
PubChem CID3601688
Molecular FormulaC18H17BrCl3N3OS
Molecular Weight509.68 g/mol
Exact Mass506.93
IUPAC Name2-bromo-N-[2,2,2-trichloro-1-[(2,4-dimethylphenyl)carbamothioylamino]ethyl]benzamide
SMILESCc1ccc(NC(=S)NC(NC(=O)c2ccccc2Br)C(Cl)(Cl)Cl)c(C)c1
InChIInChI=1S/C18H17BrCl3N3OS/c1-10-7-8-14(11(2)9-10)23-17(27)25-16(18(20,21)22)24-15(26)12-5-3-4-6-13(12)19/h3-9,16H,1-2H3,(H,24,26)(H2,23,25,27)
InChIKeyAIFCUKYFNOOMCD-UHFFFAOYSA-N
XLogP5.48
TPSA53.16 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.68
LogP ≤ 55.48
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'}

Analyze 2-bromo-N-[2,2,2-trichloro-1-[(2,4-dimethylphenyl)carbamothioylamino]ethyl]benzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2,4-dichloro-N-[2,2,2-trichloro-1-[(2,4-dimethylphenyl)carbamothioylamino]ethyl]benzamide
CID 5064195
1-[(2-bromobenzoyl)amino]-3-(2,4-dimethylphenyl)thiourea
CID 3280460
N-[2,2,2-trichloro-1-[(2,4-dimethylphenyl)carbamothioylamino]ethyl]furan-2-carboxamide
CID 2829926
2-chloro-N-[(1R)-2,2,2-trichloro-1-[(2,4-dimethylphenyl)carbamothioylamino]ethyl]acetamide
CID 2305560
4-fluoro-N-[(1S)-2,2,2-trichloro-1-[(2,4-dimethylphenyl)carbamothioylamino]ethyl]benzamide
CID 1336631
2-methyl-N-[2,2,2-trichloro-1-[(2-methylphenyl)carbamothioylamino]ethyl]benzamide
CID 2829994
3-iodo-N-[2,2,2-trichloro-1-[(2,4-dimethylphenyl)carbamothioylamino]ethyl]benzamide
CID 3302009
2-bromo-N-[2,2,2-trichloro-1-[[2-[[(4-methylphenyl)sulfonylamino]carbamoyl]phenyl]carbamothioylamino]ethyl]benzamide
CID 4659009
2-bromo-N-[(1R)-2,2,2-trichloro-1-[(2,6-dichlorophenyl)carbamothioylamino]ethyl]benzamide
CID 2506492
2-methyl-N-[2,2,2-trichloro-1-[(2,4-dichlorophenyl)carbamothioylamino]ethyl]benzamide
CID 3092501
2-methyl-N-[2,2,2-trichloro-1-[(2-hydroxyphenyl)carbamothioylamino]ethyl]benzamide
CID 2829996
3-methyl-N-[(1R)-2,2,2-trichloro-1-[(2-methylphenyl)carbamothioylamino]ethyl]benzamide
CID 1106788

Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-[2,2,2-trichloro-1-[(2,4-dimethylphenyl)carbamothioylamino]ethyl]benzamide?
The IUPAC name of 2-bromo-N-[2,2,2-trichloro-1-[(2,4-dimethylphenyl)carbamothioylamino]ethyl]benzamide (CID 3601688) is 2-bromo-N-[2,2,2-trichloro-1-[(2,4-dimethylphenyl)carbamothioylamino]ethyl]benzamide.
What is the SMILES notation for 2-bromo-N-[2,2,2-trichloro-1-[(2,4-dimethylphenyl)carbamothioylamino]ethyl]benzamide?
The canonical SMILES for 2-bromo-N-[2,2,2-trichloro-1-[(2,4-dimethylphenyl)carbamothioylamino]ethyl]benzamide is Cc1ccc(NC(=S)NC(NC(=O)c2ccccc2Br)C(Cl)(Cl)Cl)c(C)c1.
What is the InChIKey of 2-bromo-N-[2,2,2-trichloro-1-[(2,4-dimethylphenyl)carbamothioylamino]ethyl]benzamide?
The InChIKey is AIFCUKYFNOOMCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17BrCl3N3OS/c1-10-7-8-14(11(2)9-10)23-17(27)25-16(18(20,21)22)24-15(26)12-5-3-4-6-13(12)19/h3-9,16H,1-2H3,(H,24,26)(H2,23,25,27).
What are the key properties of 2-bromo-N-[2,2,2-trichloro-1-[(2,4-dimethylphenyl)carbamothioylamino]ethyl]benzamide?
2-bromo-N-[2,2,2-trichloro-1-[(2,4-dimethylphenyl)carbamothioylamino]ethyl]benzamide has a molecular weight of 509.68 g/mol, XLogP of 5.48, 4 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-[2,2,2-trichloro-1-[(2,4-dimethylphenyl)carbamothioylamino]ethyl]benzamide is sourced from PubChem (CID 3601688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).