N-[(3,5-dichloro-2-hydroxyphenyl)carbamothioyl]-4-(2-methylpropoxy)benzamide

C18H18Cl2N2O3S — CID 22776079

IUPACN-[(3,5-dichloro-2-hydroxyphenyl)carbamothioyl]-4-(2-methylpropoxy)benzamide
SMILESCC(C)COc1ccc(C(=O)NC(=S)Nc2cc(Cl)cc(Cl)c2O)cc1
InChIInChI=1S/C18H18Cl2N2O3S/c1-10(2)9-25-13-5-3-11(4-6-13)17(24)22-18(26)21-15-8-12(19)7-14(20)16(15)23/h3-8,10,23H,9H2,1-2H3,(H2,21,22,24,26)
InChIKeyNOEAOLUWYIWBQM-UHFFFAOYSA-N
MW413.33 g/mol
LogP4.86
Rot. Bonds5

About N-[(3,5-dichloro-2-hydroxyphenyl)carbamothioyl]-4-(2-methylpropoxy)benzamide

N-[(3,5-dichloro-2-hydroxyphenyl)carbamothioyl]-4-(2-methylpropoxy)benzamide (PubChem CID 22776079) has the molecular formula C18H18Cl2N2O3S and a molecular weight of 413.33 g/mol. Its IUPAC name is N-[(3,5-dichloro-2-hydroxyphenyl)carbamothioyl]-4-(2-methylpropoxy)benzamide.

Molecular Properties

Compound NameN-[(3,5-dichloro-2-hydroxyphenyl)carbamothioyl]-4-(2-methylpropoxy)benzamide
PubChem CID22776079
Molecular FormulaC18H18Cl2N2O3S
Molecular Weight413.33 g/mol
Exact Mass412.04
IUPAC NameN-[(3,5-dichloro-2-hydroxyphenyl)carbamothioyl]-4-(2-methylpropoxy)benzamide
SMILESCC(C)COc1ccc(C(=O)NC(=S)Nc2cc(Cl)cc(Cl)c2O)cc1
InChIInChI=1S/C18H18Cl2N2O3S/c1-10(2)9-25-13-5-3-11(4-6-13)17(24)22-18(26)21-15-8-12(19)7-14(20)16(15)23/h3-8,10,23H,9H2,1-2H3,(H2,21,22,24,26)
InChIKeyNOEAOLUWYIWBQM-UHFFFAOYSA-N
XLogP4.86
TPSA70.59 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.33
LogP ≤ 54.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[(2,3-dichlorophenyl)carbamothioyl]-4-(2-methylpropoxy)benzamide
CID 4937480
N-[(3,5-dibromo-4-hydroxyphenyl)carbamothioyl]-4-(2-methylpropoxy)benzamide
CID 17114635
N-[(2,5-dimethoxyphenyl)carbamothioyl]-4-(2-methylpropoxy)benzamide
CID 4937376
N-(2,4-dichlorophenyl)-4-(2-methylpropoxy)benzamide
CID 774907
N-methyl-2-[[4-(2-methylpropoxy)benzoyl]carbamothioylamino]benzamide
CID 17354128
N-[(5-tert-butyl-3-chloro-2-hydroxyphenyl)carbamothioyl]-4-propan-2-yloxybenzamide
CID 23741480
4-(2-methylpropoxy)-N-(quinolin-8-ylcarbamothioyl)benzamide
CID 3413921
N-[(5-tert-butyl-3-chloro-2-hydroxyphenyl)carbamothioyl]-4-methoxybenzamide
CID 1346146
N-(3-chloro-4-fluorophenyl)-3-[[4-(2-methylpropoxy)benzoyl]carbamothioylamino]benzamide
CID 26167333
N,N-dimethyl-2-[[4-(2-methylpropoxy)benzoyl]carbamothioylamino]benzamide
CID 4937584
N-[(4-benzamidophenyl)carbamothioyl]-4-(2-methylpropoxy)benzamide
CID 17235735
N-[[4-(3-methylbutoxy)phenyl]carbamothioyl]-4-(2-methylpropoxy)benzamide
CID 4950091

Frequently Asked Questions

What is the IUPAC name of N-[(3,5-dichloro-2-hydroxyphenyl)carbamothioyl]-4-(2-methylpropoxy)benzamide?
The IUPAC name of N-[(3,5-dichloro-2-hydroxyphenyl)carbamothioyl]-4-(2-methylpropoxy)benzamide (CID 22776079) is N-[(3,5-dichloro-2-hydroxyphenyl)carbamothioyl]-4-(2-methylpropoxy)benzamide.
What is the SMILES notation for N-[(3,5-dichloro-2-hydroxyphenyl)carbamothioyl]-4-(2-methylpropoxy)benzamide?
The canonical SMILES for N-[(3,5-dichloro-2-hydroxyphenyl)carbamothioyl]-4-(2-methylpropoxy)benzamide is CC(C)COc1ccc(C(=O)NC(=S)Nc2cc(Cl)cc(Cl)c2O)cc1.
What is the InChIKey of N-[(3,5-dichloro-2-hydroxyphenyl)carbamothioyl]-4-(2-methylpropoxy)benzamide?
The InChIKey is NOEAOLUWYIWBQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18Cl2N2O3S/c1-10(2)9-25-13-5-3-11(4-6-13)17(24)22-18(26)21-15-8-12(19)7-14(20)16(15)23/h3-8,10,23H,9H2,1-2H3,(H2,21,22,24,26).
What are the key properties of N-[(3,5-dichloro-2-hydroxyphenyl)carbamothioyl]-4-(2-methylpropoxy)benzamide?
N-[(3,5-dichloro-2-hydroxyphenyl)carbamothioyl]-4-(2-methylpropoxy)benzamide has a molecular weight of 413.33 g/mol, XLogP of 4.86, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3,5-dichloro-2-hydroxyphenyl)carbamothioyl]-4-(2-methylpropoxy)benzamide is sourced from PubChem (CID 22776079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).