N-[(1R)-2,2-dichloro-1-[(3,4-dichlorophenyl)carbamothioylamino]ethyl]-4-methylbenzamide

C17H15Cl4N3OS — CID 124631829

IUPACN-[(1R)-2,2-dichloro-1-[(3,4-dichlorophenyl)carbamothioylamino]ethyl]-4-methylbenzamide
SMILESCc1ccc(C(=O)N[C@H](NC(=S)Nc2ccc(Cl)c(Cl)c2)C(Cl)Cl)cc1
InChIInChI=1S/C17H15Cl4N3OS/c1-9-2-4-10(5-3-9)16(25)23-15(14(20)21)24-17(26)22-11-6-7-12(18)13(19)8-11/h2-8,14-15H,1H3,(H,23,25)(H2,22,24,26)/t15-/m1/s1
InChIKeyLPZYUUKBMLYWOW-OAHLLOKOSA-N
MW451.21 g/mol
LogP5.15
Rot. Bonds5

About N-[(1R)-2,2-dichloro-1-[(3,4-dichlorophenyl)carbamothioylamino]ethyl]-4-methylbenzamide

N-[(1R)-2,2-dichloro-1-[(3,4-dichlorophenyl)carbamothioylamino]ethyl]-4-methylbenzamide (PubChem CID 124631829) has the molecular formula C17H15Cl4N3OS and a molecular weight of 451.21 g/mol. Its IUPAC name is N-[(1R)-2,2-dichloro-1-[(3,4-dichlorophenyl)carbamothioylamino]ethyl]-4-methylbenzamide.

Molecular Properties

Compound NameN-[(1R)-2,2-dichloro-1-[(3,4-dichlorophenyl)carbamothioylamino]ethyl]-4-methylbenzamide
PubChem CID124631829
Molecular FormulaC17H15Cl4N3OS
Molecular Weight451.21 g/mol
Exact Mass448.97
IUPAC NameN-[(1R)-2,2-dichloro-1-[(3,4-dichlorophenyl)carbamothioylamino]ethyl]-4-methylbenzamide
SMILESCc1ccc(C(=O)N[C@H](NC(=S)Nc2ccc(Cl)c(Cl)c2)C(Cl)Cl)cc1
InChIInChI=1S/C17H15Cl4N3OS/c1-9-2-4-10(5-3-9)16(25)23-15(14(20)21)24-17(26)22-11-6-7-12(18)13(19)8-11/h2-8,14-15H,1H3,(H,23,25)(H2,22,24,26)/t15-/m1/s1
InChIKeyLPZYUUKBMLYWOW-OAHLLOKOSA-N
XLogP5.15
TPSA53.16 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.21
LogP ≤ 55.15
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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Related Compounds

N-[2,2-dichloro-1-[(4-methylbenzoyl)amino]ethyl]-4-methylbenzamide
CID 1115971
4-chloro-N-[2,2,2-trichloro-1-[(3,4-dichlorophenyl)carbamothioylamino]ethyl]benzamide
CID 3958463
N-[2,2-dichloro-1-(phenylcarbamothioylamino)ethyl]benzamide
CID 4693690
1-(3,4-dichlorophenyl)-3-[(1R)-1-(4-methylphenyl)propyl]thiourea
CID 27519171
1-(3,4-dichlorophenyl)-3-[(1S)-1-(4-methylphenyl)propyl]thiourea
CID 27519172
N-[(3,4-dichlorophenyl)carbamothioyl]-4-phenylbenzamide
CID 2209802
N-(3-chloro-4-methylphenyl)-4-methylbenzamide
CID 710602
1,3-bis(3,4-dichlorophenyl)thiourea
CID 4763349
N-(3,4-dichlorophenyl)-4-propan-2-ylbenzamide
CID 896623
methyl 2-chloro-5-[1-(4-methylphenyl)ethylcarbamothioylamino]benzoate
CID 133215286
4-methyl-N-[2,2,2-trichloro-1-[(4-phenylphenyl)carbamothioylamino]ethyl]benzamide
CID 2906186
4-methyl-N-[(1R)-2,2,2-trichloro-1-[(4-iodophenyl)carbamothioylamino]ethyl]benzamide
CID 2305775

Frequently Asked Questions

What is the IUPAC name of N-[(1R)-2,2-dichloro-1-[(3,4-dichlorophenyl)carbamothioylamino]ethyl]-4-methylbenzamide?
The IUPAC name of N-[(1R)-2,2-dichloro-1-[(3,4-dichlorophenyl)carbamothioylamino]ethyl]-4-methylbenzamide (CID 124631829) is N-[(1R)-2,2-dichloro-1-[(3,4-dichlorophenyl)carbamothioylamino]ethyl]-4-methylbenzamide.
What is the SMILES notation for N-[(1R)-2,2-dichloro-1-[(3,4-dichlorophenyl)carbamothioylamino]ethyl]-4-methylbenzamide?
The canonical SMILES for N-[(1R)-2,2-dichloro-1-[(3,4-dichlorophenyl)carbamothioylamino]ethyl]-4-methylbenzamide is Cc1ccc(C(=O)N[C@H](NC(=S)Nc2ccc(Cl)c(Cl)c2)C(Cl)Cl)cc1.
What is the InChIKey of N-[(1R)-2,2-dichloro-1-[(3,4-dichlorophenyl)carbamothioylamino]ethyl]-4-methylbenzamide?
The InChIKey is LPZYUUKBMLYWOW-OAHLLOKOSA-N. The full InChI is InChI=1S/C17H15Cl4N3OS/c1-9-2-4-10(5-3-9)16(25)23-15(14(20)21)24-17(26)22-11-6-7-12(18)13(19)8-11/h2-8,14-15H,1H3,(H,23,25)(H2,22,24,26)/t15-/m1/s1.
What are the key properties of N-[(1R)-2,2-dichloro-1-[(3,4-dichlorophenyl)carbamothioylamino]ethyl]-4-methylbenzamide?
N-[(1R)-2,2-dichloro-1-[(3,4-dichlorophenyl)carbamothioylamino]ethyl]-4-methylbenzamide has a molecular weight of 451.21 g/mol, XLogP of 5.15, 5 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R)-2,2-dichloro-1-[(3,4-dichlorophenyl)carbamothioylamino]ethyl]-4-methylbenzamide is sourced from PubChem (CID 124631829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).