2-chloro-N-[[3-chloro-4-[4-(4-chlorobenzoyl)phenoxy]-2,5-dimethylphenyl]carbamothioyl]benzamide

C29H21Cl3N2O3S — CID 23311666

IUPAC2-chloro-N-[[3-chloro-4-[4-(4-chlorobenzoyl)phenoxy]-2,5-dimethylphenyl]carbamothioyl]benzamide
SMILESCc1cc(NC(=S)NC(=O)c2ccccc2Cl)c(C)c(Cl)c1Oc1ccc(C(=O)c2ccc(Cl)cc2)cc1
InChIInChI=1S/C29H21Cl3N2O3S/c1-16-15-24(33-29(38)34-28(36)22-5-3-4-6-23(22)31)17(2)25(32)27(16)37-21-13-9-19(10-14-21)26(35)18-7-11-20(30)12-8-18/h3-15H,1-2H3,(H2,33,34,36,38)
InChIKeyBJTLZOXTSINCSQ-UHFFFAOYSA-N
MW583.92 g/mol
LogP8.41
Rot. Bonds6

About 2-chloro-N-[[3-chloro-4-[4-(4-chlorobenzoyl)phenoxy]-2,5-dimethylphenyl]carbamothioyl]benzamide

2-chloro-N-[[3-chloro-4-[4-(4-chlorobenzoyl)phenoxy]-2,5-dimethylphenyl]carbamothioyl]benzamide (PubChem CID 23311666) has the molecular formula C29H21Cl3N2O3S and a molecular weight of 583.92 g/mol. Its IUPAC name is 2-chloro-N-[[3-chloro-4-[4-(4-chlorobenzoyl)phenoxy]-2,5-dimethylphenyl]carbamothioyl]benzamide.

Molecular Properties

Compound Name2-chloro-N-[[3-chloro-4-[4-(4-chlorobenzoyl)phenoxy]-2,5-dimethylphenyl]carbamothioyl]benzamide
PubChem CID23311666
Molecular FormulaC29H21Cl3N2O3S
Molecular Weight583.92 g/mol
Exact Mass582.03
IUPAC Name2-chloro-N-[[3-chloro-4-[4-(4-chlorobenzoyl)phenoxy]-2,5-dimethylphenyl]carbamothioyl]benzamide
SMILESCc1cc(NC(=S)NC(=O)c2ccccc2Cl)c(C)c(Cl)c1Oc1ccc(C(=O)c2ccc(Cl)cc2)cc1
InChIInChI=1S/C29H21Cl3N2O3S/c1-16-15-24(33-29(38)34-28(36)22-5-3-4-6-23(22)31)17(2)25(32)27(16)37-21-13-9-19(10-14-21)26(35)18-7-11-20(30)12-8-18/h3-15H,1-2H3,(H2,33,34,36,38)
InChIKeyBJTLZOXTSINCSQ-UHFFFAOYSA-N
XLogP8.41
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500583.92
LogP ≤ 58.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

2-chloro-N-[[3-chloro-4-[4-(4-chlorophenyl)sulfonylphenoxy]-2,5-dimethylphenyl]carbamoyl]benzamide
CID 19073005
2-chloro-N-[[3-chloro-4-[4-(4-chlorophenyl)sulfinylphenoxy]-2,5-dimethylphenyl]carbamoyl]benzamide
CID 19073071
N-[[3-chloro-2,5-dimethyl-4-(2-methylphenoxy)phenyl]carbamothioyl]-2-methylbenzamide
CID 19072963
2,6-dichloro-N-[[3-chloro-4-[4-(4-chlorophenyl)sulfinylphenoxy]-2,5-dimethylphenyl]carbamoyl]benzamide
CID 19072595
2-chloro-N-[[3-chloro-4-(2,4-dimethylphenoxy)-2,5-dimethylphenyl]carbamoyl]benzamide
CID 14626055
2-chloro-N-[(5-chloro-2-hydroxyphenyl)carbamothioyl]benzamide
CID 4942210
N-[[4-(4-chlorophenoxy)phenyl]carbamothioyl]-2,4-dimethylbenzamide
CID 4094580
2-chloro-N-[[3-chloro-4-(4-cyano-2-methylphenoxy)-2,5-dimethylphenyl]carbamoyl]benzamide
CID 14820748
N-[[4-(4-bromo-2-fluorophenoxy)-3-chloro-2,5-dimethylphenyl]carbamothioyl]-2,6-difluorobenzamide
CID 19072855
1-[(2-chlorobenzoyl)amino]-3-(5-methoxy-2-methylphenyl)thiourea
CID 139033809
N-[[3-chloro-4-(4-chloro-2-phenylphenoxy)-2,5-dimethylphenyl]carbamoyl]-2-methoxybenzamide
CID 19072789
2-chloro-N-[[3-chloro-4-[(5-cyano-2-pyridinyl)oxy]-2,5-dimethylphenyl]carbamoyl]benzamide
CID 19072639

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[[3-chloro-4-[4-(4-chlorobenzoyl)phenoxy]-2,5-dimethylphenyl]carbamothioyl]benzamide?
The IUPAC name of 2-chloro-N-[[3-chloro-4-[4-(4-chlorobenzoyl)phenoxy]-2,5-dimethylphenyl]carbamothioyl]benzamide (CID 23311666) is 2-chloro-N-[[3-chloro-4-[4-(4-chlorobenzoyl)phenoxy]-2,5-dimethylphenyl]carbamothioyl]benzamide.
What is the SMILES notation for 2-chloro-N-[[3-chloro-4-[4-(4-chlorobenzoyl)phenoxy]-2,5-dimethylphenyl]carbamothioyl]benzamide?
The canonical SMILES for 2-chloro-N-[[3-chloro-4-[4-(4-chlorobenzoyl)phenoxy]-2,5-dimethylphenyl]carbamothioyl]benzamide is Cc1cc(NC(=S)NC(=O)c2ccccc2Cl)c(C)c(Cl)c1Oc1ccc(C(=O)c2ccc(Cl)cc2)cc1.
What is the InChIKey of 2-chloro-N-[[3-chloro-4-[4-(4-chlorobenzoyl)phenoxy]-2,5-dimethylphenyl]carbamothioyl]benzamide?
The InChIKey is BJTLZOXTSINCSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H21Cl3N2O3S/c1-16-15-24(33-29(38)34-28(36)22-5-3-4-6-23(22)31)17(2)25(32)27(16)37-21-13-9-19(10-14-21)26(35)18-7-11-20(30)12-8-18/h3-15H,1-2H3,(H2,33,34,36,38).
What are the key properties of 2-chloro-N-[[3-chloro-4-[4-(4-chlorobenzoyl)phenoxy]-2,5-dimethylphenyl]carbamothioyl]benzamide?
2-chloro-N-[[3-chloro-4-[4-(4-chlorobenzoyl)phenoxy]-2,5-dimethylphenyl]carbamothioyl]benzamide has a molecular weight of 583.92 g/mol, XLogP of 8.41, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[[3-chloro-4-[4-(4-chlorobenzoyl)phenoxy]-2,5-dimethylphenyl]carbamothioyl]benzamide is sourced from PubChem (CID 23311666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).