5-bromo-2-chloro-N-[(6-hydroxynaphthalen-1-yl)carbamothioyl]benzamide

C18H12BrClN2O2S — CID 4995634

IUPAC5-bromo-2-chloro-N-[(6-hydroxynaphthalen-1-yl)carbamothioyl]benzamide
SMILESO=C(NC(=S)Nc1cccc2cc(O)ccc12)c1cc(Br)ccc1Cl
InChIInChI=1S/C18H12BrClN2O2S/c19-11-4-7-15(20)14(9-11)17(24)22-18(25)21-16-3-1-2-10-8-12(23)5-6-13(10)16/h1-9,23H,(H2,21,22,24,25)
InChIKeyZLMLDLGRHLEZGZ-UHFFFAOYSA-N
MW435.73 g/mol
LogP5.09
Rot. Bonds2

About 5-bromo-2-chloro-N-[(6-hydroxynaphthalen-1-yl)carbamothioyl]benzamide

5-bromo-2-chloro-N-[(6-hydroxynaphthalen-1-yl)carbamothioyl]benzamide (PubChem CID 4995634) has the molecular formula C18H12BrClN2O2S and a molecular weight of 435.73 g/mol. Its IUPAC name is 5-bromo-2-chloro-N-[(6-hydroxynaphthalen-1-yl)carbamothioyl]benzamide.

Molecular Properties

Compound Name5-bromo-2-chloro-N-[(6-hydroxynaphthalen-1-yl)carbamothioyl]benzamide
PubChem CID4995634
Molecular FormulaC18H12BrClN2O2S
Molecular Weight435.73 g/mol
Exact Mass433.95
IUPAC Name5-bromo-2-chloro-N-[(6-hydroxynaphthalen-1-yl)carbamothioyl]benzamide
SMILESO=C(NC(=S)Nc1cccc2cc(O)ccc12)c1cc(Br)ccc1Cl
InChIInChI=1S/C18H12BrClN2O2S/c19-11-4-7-15(20)14(9-11)17(24)22-18(25)21-16-3-1-2-10-8-12(23)5-6-13(10)16/h1-9,23H,(H2,21,22,24,25)
InChIKeyZLMLDLGRHLEZGZ-UHFFFAOYSA-N
XLogP5.09
TPSA61.36 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.73
LogP ≤ 55.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[(6-hydroxynaphthalen-1-yl)carbamothioyl]thiophene-2-carboxamide
CID 2223320
5-(4-chlorophenyl)-N-[(6-hydroxynaphthalen-1-yl)carbamothioyl]furan-2-carboxamide
CID 4262761
5-bromo-2-chloro-N-[(2-chloro-4-iodophenyl)carbamothioyl]benzamide
CID 3888641
2-[(5-bromo-2-chlorobenzoyl)carbamothioylamino]-5-iodobenzoic acid
CID 1018720
3-[(5-bromo-2-chlorobenzoyl)carbamothioylamino]benzoic acid
CID 4504881
2-bromo-N-(naphthalen-1-ylcarbamothioyl)benzamide
CID 4577510
(6-hydroxynaphthalen-1-yl)thiourea
CID 28689410
(E)-N-[(6-hydroxynaphthalen-1-yl)carbamothioyl]-3-phenylprop-2-enamide
CID 6152566
3,5-dichloro-2-methoxy-N-(naphthalen-1-ylcarbamothioyl)benzamide
CID 1048337
5-bromo-2-chloro-N-(pyridin-3-ylcarbamothioyl)benzamide
CID 1224376
N-[(4-bromo-2-iodophenyl)carbamothioyl]-5-chloronaphthalene-1-carboxamide
CID 3568567
5-bromo-2-chloro-N-[(4-chloro-2-nitrophenyl)carbamothioyl]benzamide
CID 3348491

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-chloro-N-[(6-hydroxynaphthalen-1-yl)carbamothioyl]benzamide?
The IUPAC name of 5-bromo-2-chloro-N-[(6-hydroxynaphthalen-1-yl)carbamothioyl]benzamide (CID 4995634) is 5-bromo-2-chloro-N-[(6-hydroxynaphthalen-1-yl)carbamothioyl]benzamide.
What is the SMILES notation for 5-bromo-2-chloro-N-[(6-hydroxynaphthalen-1-yl)carbamothioyl]benzamide?
The canonical SMILES for 5-bromo-2-chloro-N-[(6-hydroxynaphthalen-1-yl)carbamothioyl]benzamide is O=C(NC(=S)Nc1cccc2cc(O)ccc12)c1cc(Br)ccc1Cl.
What is the InChIKey of 5-bromo-2-chloro-N-[(6-hydroxynaphthalen-1-yl)carbamothioyl]benzamide?
The InChIKey is ZLMLDLGRHLEZGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12BrClN2O2S/c19-11-4-7-15(20)14(9-11)17(24)22-18(25)21-16-3-1-2-10-8-12(23)5-6-13(10)16/h1-9,23H,(H2,21,22,24,25).
What are the key properties of 5-bromo-2-chloro-N-[(6-hydroxynaphthalen-1-yl)carbamothioyl]benzamide?
5-bromo-2-chloro-N-[(6-hydroxynaphthalen-1-yl)carbamothioyl]benzamide has a molecular weight of 435.73 g/mol, XLogP of 5.09, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-chloro-N-[(6-hydroxynaphthalen-1-yl)carbamothioyl]benzamide is sourced from PubChem (CID 4995634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).